REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wqn_1_A DATA FIRST_RESID 21 DATA SEQUENCE ALRPDMGYNT LANFRIEKKI GRGQFSEVYR AACLLDGVPV ALKKVQIFDL DATA SEQUENCE MDAKARADCI KEIDLLKQLN HPNVIKYYAS FIEDNELNIV LELADAGDLS DATA SEQUENCE RMIKHFKKQK RLIPERTVWK YFVQLCSALE HMHSRRVMHR DIKPANVFIT DATA SEQUENCE ATGVVKLGDL XXXXXXXXXX XXXXXXXXTP YYMSPERIHE NGYNFKSDIW DATA SEQUENCE SLGCLLYEMA ALQSPFYXXX MNLYSLCKKI EQCDYPPLPS DHYSEELRQL DATA SEQUENCE VNMCINPDPE KRPDVTYVYD VAKRMHACTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.561 177.584 -0.039 0.000 1.274 21 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 21 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 22 L N 2.059 123.252 121.223 -0.051 0.000 2.559 22 L HA 0.215 4.553 4.340 -0.002 0.000 0.282 22 L C 0.133 176.962 176.870 -0.068 0.000 1.232 22 L CA 1.033 55.830 54.840 -0.072 0.000 0.885 22 L CB 0.070 42.083 42.059 -0.076 0.000 1.131 22 L HN 0.767 nan 8.230 nan 0.000 0.498 23 R N 5.937 126.387 120.500 -0.084 0.000 2.513 23 R HA 0.230 4.569 4.340 -0.002 0.000 0.283 23 R C -1.820 174.430 176.300 -0.083 0.000 1.535 23 R CA -1.461 54.595 56.100 -0.073 0.000 1.315 23 R CB 1.043 31.302 30.300 -0.068 0.000 1.163 23 R HN 0.446 nan 8.270 nan 0.000 0.573 24 P HA -0.210 nan 4.420 nan 0.000 0.218 24 P C 0.829 178.098 177.300 -0.052 0.000 1.148 24 P CA 1.275 64.334 63.100 -0.069 0.000 0.822 24 P CB 0.213 31.881 31.700 -0.053 0.000 0.784 25 D N -1.556 118.819 120.400 -0.042 0.000 2.310 25 D HA -0.113 4.526 4.640 -0.002 0.000 0.212 25 D C 1.347 177.630 176.300 -0.029 0.000 0.965 25 D CA 0.999 54.982 54.000 -0.028 0.000 0.879 25 D CB -0.598 40.188 40.800 -0.023 0.000 0.921 25 D HN 0.128 nan 8.370 nan 0.000 0.510 26 M N 0.483 120.053 119.600 -0.049 0.000 2.561 26 M HA 0.190 4.669 4.480 -0.002 0.000 0.238 26 M C 1.621 177.897 176.300 -0.040 0.000 1.131 26 M CA 0.446 55.710 55.300 -0.060 0.000 1.046 26 M CB -0.638 31.903 32.600 -0.099 0.000 1.532 26 M HN 0.178 nan 8.290 nan 0.000 0.497 27 G N 1.097 109.885 108.800 -0.020 0.000 2.652 27 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.318 27 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.318 27 G C 0.448 175.384 174.900 0.060 0.000 1.295 27 G CA 0.637 45.776 45.100 0.064 0.000 0.999 27 G HN 0.554 nan 8.290 nan 0.000 0.548 28 Y N 1.726 122.022 120.300 -0.006 0.000 2.502 28 Y HA 0.166 4.715 4.550 -0.002 0.000 0.295 28 Y C 2.158 178.226 175.900 0.281 0.000 1.193 28 Y CA 0.605 58.822 58.100 0.194 0.000 1.295 28 Y CB 0.031 38.677 38.460 0.310 0.000 1.059 28 Y HN 0.346 nan 8.280 nan 0.000 0.514 29 N N -0.468 118.279 118.700 0.078 0.000 2.295 29 N HA 0.039 4.778 4.740 -0.002 0.000 0.221 29 N C -0.310 174.550 175.510 -1.084 0.000 1.129 29 N CA 0.067 52.883 53.050 -0.389 0.000 0.836 29 N CB 0.755 39.144 38.487 -0.164 0.000 1.040 29 N HN -0.074 nan 8.380 nan 0.000 0.494 30 T N -0.827 113.340 114.554 -0.644 0.000 2.982 30 T HA 0.286 4.634 4.350 -0.002 0.000 0.321 30 T C 0.555 175.277 174.700 0.036 0.000 1.229 30 T CA -0.605 61.205 62.100 -0.483 0.000 1.044 30 T CB 0.933 69.655 68.868 -0.243 0.000 1.184 30 T HN -0.060 nan 8.240 nan 0.000 0.477 31 L N 2.870 124.200 121.223 0.178 0.000 2.141 31 L HA 0.057 4.395 4.340 -0.002 0.000 0.209 31 L C 2.874 179.869 176.870 0.208 0.000 1.094 31 L CA 1.469 56.495 54.840 0.309 0.000 0.763 31 L CB -0.436 41.753 42.059 0.216 0.000 0.908 31 L HN 0.849 nan 8.230 nan 0.000 0.437 32 A N 0.031 122.899 122.820 0.080 0.000 2.076 32 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 32 A C 1.709 179.266 177.584 -0.045 0.000 1.160 32 A CA 1.687 53.731 52.037 0.012 0.000 0.653 32 A CB -0.457 18.531 19.000 -0.020 0.000 0.801 32 A HN 0.447 nan 8.150 nan 0.000 0.455 33 N N -1.292 117.345 118.700 -0.106 0.000 2.336 33 N HA 0.215 4.953 4.740 -0.002 0.000 0.189 33 N C -0.871 174.279 175.510 -0.600 0.000 1.113 33 N CA 0.304 53.136 53.050 -0.363 0.000 0.858 33 N CB -0.018 38.164 38.487 -0.508 0.000 0.970 33 N HN 0.435 nan 8.380 nan 0.000 0.471 34 F N -0.167 119.722 119.950 -0.102 0.000 2.532 34 F HA 0.436 4.961 4.527 -0.003 0.000 0.321 34 F C 0.580 176.338 175.800 -0.069 0.000 1.089 34 F CA -1.200 56.742 58.000 -0.095 0.000 0.926 34 F CB 1.808 40.770 39.000 -0.063 0.000 1.168 34 F HN -0.353 nan 8.300 nan 0.000 0.459 35 R N 3.227 123.797 120.500 0.117 0.000 2.295 35 R HA 0.532 4.871 4.340 -0.002 0.000 0.324 35 R C -1.127 175.212 176.300 0.066 0.000 0.968 35 R CA -0.587 55.549 56.100 0.061 0.000 0.837 35 R CB 0.525 30.836 30.300 0.018 0.000 1.133 35 R HN 0.503 nan 8.270 nan 0.000 0.450 36 I N 4.658 125.243 120.570 0.026 0.000 2.533 36 I HA 0.030 4.199 4.170 -0.002 0.000 0.284 36 I C 0.855 176.994 176.117 0.038 0.000 1.109 36 I CA 0.508 61.813 61.300 0.008 0.000 1.412 36 I CB 1.055 39.000 38.000 -0.091 0.000 1.396 36 I HN 0.874 nan 8.210 nan 0.000 0.543 37 E N 4.319 124.558 120.200 0.066 0.000 2.162 37 E HA 0.115 4.464 4.350 -0.002 0.000 0.193 37 E C 0.403 177.049 176.600 0.076 0.000 0.953 37 E CA 0.354 56.789 56.400 0.059 0.000 0.849 37 E CB 0.719 30.448 29.700 0.049 0.000 0.810 37 E HN 0.496 nan 8.360 nan 0.000 0.470 38 K N 0.823 121.293 120.400 0.116 0.000 2.572 38 K HA 0.167 4.486 4.320 -0.002 0.000 0.263 38 K C -1.723 174.966 176.600 0.148 0.000 0.932 38 K CA -0.646 55.709 56.287 0.113 0.000 0.838 38 K CB 1.748 34.278 32.500 0.051 0.000 1.366 38 K HN -0.186 nan 8.250 nan 0.000 0.425 39 K N 4.906 125.361 120.400 0.092 0.000 2.383 39 K HA 0.157 4.475 4.320 -0.002 0.000 0.286 39 K C 0.798 177.303 176.600 -0.158 0.000 1.051 39 K CA -0.025 56.139 56.287 -0.206 0.000 0.974 39 K CB 0.240 32.587 32.500 -0.255 0.000 0.968 39 K HN 0.605 nan 8.250 nan 0.000 0.475 40 I N 0.399 120.854 120.570 -0.192 0.000 4.181 40 I HA 0.401 4.569 4.170 -0.002 0.000 0.331 40 I C 0.481 176.525 176.117 -0.122 0.000 1.312 40 I CA -0.548 60.684 61.300 -0.114 0.000 1.146 40 I CB 1.059 39.014 38.000 -0.074 0.000 1.074 40 I HN 0.507 nan 8.210 nan 0.000 0.402 41 G N 1.051 109.742 108.800 -0.182 0.000 2.720 41 G HA2 0.743 4.702 3.960 -0.002 0.000 0.295 41 G HA3 0.743 4.702 3.960 -0.002 0.000 0.295 41 G C -1.518 173.281 174.900 -0.168 0.000 1.437 41 G CA -0.565 44.452 45.100 -0.138 0.000 0.886 41 G HN 0.362 nan 8.290 nan 0.000 0.509 42 R N -0.310 120.125 120.500 -0.108 0.000 2.476 42 R HA 0.908 5.247 4.340 -0.002 0.000 0.305 42 R C 0.291 176.556 176.300 -0.058 0.000 0.965 42 R CA -0.088 55.956 56.100 -0.093 0.000 0.867 42 R CB 1.441 31.697 30.300 -0.074 0.000 1.176 42 R HN 1.796 nan 8.270 nan 0.000 0.447 43 G N -0.817 107.952 108.800 -0.051 0.000 2.601 43 G HA2 0.469 4.427 3.960 -0.002 0.000 0.317 43 G HA3 0.469 4.427 3.960 -0.002 0.000 0.317 43 G C 0.966 175.851 174.900 -0.024 0.000 1.246 43 G CA 0.632 45.713 45.100 -0.032 0.000 1.012 43 G HN 1.024 nan 8.290 nan 0.000 0.494 44 Q N -1.937 117.853 119.800 -0.017 0.000 2.172 44 Q HA 0.176 4.515 4.340 -0.002 0.000 0.200 44 Q C 2.249 178.241 176.000 -0.015 0.000 0.964 44 Q CA 2.439 58.234 55.803 -0.013 0.000 0.855 44 Q CB -0.868 27.865 28.738 -0.009 0.000 0.918 44 Q HN 1.469 nan 8.270 nan 0.000 0.444 45 F N -0.175 119.763 119.950 -0.018 0.000 2.724 45 F HA 0.574 5.100 4.527 -0.002 0.000 0.306 45 F C 1.291 177.076 175.800 -0.025 0.000 1.100 45 F CA 0.676 58.663 58.000 -0.021 0.000 1.255 45 F CB 0.232 39.217 39.000 -0.026 0.000 1.072 45 F HN 0.557 nan 8.300 nan 0.000 0.589 46 S N -1.055 114.630 115.700 -0.026 0.000 2.651 46 S HA 0.645 5.113 4.470 -0.002 0.000 0.279 46 S C -1.516 173.062 174.600 -0.036 0.000 1.148 46 S CA -0.578 57.606 58.200 -0.027 0.000 0.837 46 S CB 2.287 65.468 63.200 -0.032 0.000 1.138 46 S HN 0.351 nan 8.310 nan 0.000 0.478 47 E N 0.427 120.609 120.200 -0.029 0.000 2.210 47 E HA 0.601 4.950 4.350 -0.002 0.000 0.266 47 E C -1.472 175.033 176.600 -0.158 0.000 0.883 47 E CA -0.928 55.408 56.400 -0.105 0.000 0.761 47 E CB 2.244 31.913 29.700 -0.052 0.000 1.156 47 E HN 0.486 nan 8.360 nan 0.000 0.412 48 V N 3.678 123.401 119.914 -0.319 0.000 2.417 48 V HA 0.395 4.514 4.120 -0.002 0.000 0.291 48 V C -1.008 174.839 176.094 -0.411 0.000 1.024 48 V CA -0.733 61.426 62.300 -0.234 0.000 0.861 48 V CB 0.457 32.197 31.823 -0.138 0.000 0.985 48 V HN 0.581 nan 8.190 nan 0.000 0.436 49 Y N 2.439 122.703 120.300 -0.059 0.000 2.509 49 Y HA 0.627 5.176 4.550 -0.002 0.000 0.341 49 Y C 0.361 176.233 175.900 -0.048 0.000 1.038 49 Y CA -0.878 57.194 58.100 -0.047 0.000 1.089 49 Y CB 1.686 40.118 38.460 -0.046 0.000 1.241 49 Y HN 0.515 nan 8.280 nan 0.000 0.468 50 R N 1.734 122.304 120.500 0.117 0.000 2.297 50 R HA 0.817 5.155 4.340 -0.002 0.000 0.308 50 R C -1.169 175.186 176.300 0.092 0.000 1.029 50 R CA -0.166 55.977 56.100 0.072 0.000 0.929 50 R CB 0.525 30.850 30.300 0.041 0.000 1.046 50 R HN 0.866 nan 8.270 nan 0.000 0.461 51 A N 2.580 125.449 122.820 0.081 0.000 2.583 51 A HA 0.794 5.113 4.320 -0.002 0.000 0.289 51 A C -1.732 175.928 177.584 0.127 0.000 1.151 51 A CA -0.576 51.521 52.037 0.100 0.000 0.695 51 A CB 1.750 20.804 19.000 0.091 0.000 1.290 51 A HN 0.796 nan 8.150 nan 0.000 0.419 52 A N -0.513 122.389 122.820 0.136 0.000 2.355 52 A HA 0.580 4.899 4.320 -0.002 0.000 0.317 52 A C -0.244 177.363 177.584 0.040 0.000 1.094 52 A CA -0.286 51.800 52.037 0.082 0.000 0.764 52 A CB 0.754 19.766 19.000 0.019 0.000 1.230 52 A HN 1.927 nan 8.150 nan 0.000 0.448 53 C N 4.167 123.393 119.300 -0.124 0.000 2.624 53 C HA 0.280 4.739 4.460 -0.002 0.000 0.397 53 C C 1.673 176.429 174.990 -0.390 0.000 1.331 53 C CA -0.264 58.409 59.018 -0.575 0.000 1.716 53 C CB -1.947 25.264 27.740 -0.882 0.000 2.452 53 C HN 0.799 nan 8.230 nan 0.000 0.586 54 L N 5.049 126.033 121.223 -0.398 0.000 2.362 54 L HA -0.105 4.233 4.340 -0.002 0.000 0.219 54 L C 2.138 178.877 176.870 -0.218 0.000 1.134 54 L CA 1.036 55.732 54.840 -0.240 0.000 0.807 54 L CB -0.306 41.634 42.059 -0.199 0.000 0.927 54 L HN 0.773 nan 8.230 nan 0.000 0.447 55 L N -0.031 121.019 121.223 -0.288 0.000 2.179 55 L HA -0.119 4.219 4.340 -0.002 0.000 0.208 55 L C 1.342 178.133 176.870 -0.133 0.000 1.096 55 L CA 1.091 55.811 54.840 -0.200 0.000 0.779 55 L CB -0.222 41.706 42.059 -0.218 0.000 0.922 55 L HN 0.443 nan 8.230 nan 0.000 0.443 56 D N -3.027 117.288 120.400 -0.141 0.000 2.516 56 D HA 0.124 4.763 4.640 -0.002 0.000 0.241 56 D C 1.227 177.491 176.300 -0.060 0.000 1.246 56 D CA 0.537 54.495 54.000 -0.071 0.000 0.808 56 D CB 0.289 41.077 40.800 -0.021 0.000 1.147 56 D HN 0.111 nan 8.370 nan 0.000 0.527 57 G N 0.347 109.093 108.800 -0.089 0.000 2.184 57 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.264 57 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.264 57 G C 0.269 175.151 174.900 -0.030 0.000 0.975 57 G CA 0.327 45.394 45.100 -0.056 0.000 0.642 57 G HN 0.435 nan 8.290 nan 0.000 0.536 58 V N 2.830 122.725 119.914 -0.030 0.000 2.585 58 V HA 0.356 4.474 4.120 -0.002 0.000 0.296 58 V C -1.152 174.964 176.094 0.037 0.000 1.035 58 V CA -0.583 61.728 62.300 0.017 0.000 1.084 58 V CB 1.069 32.917 31.823 0.042 0.000 0.953 58 V HN 0.254 nan 8.190 nan 0.000 0.483 59 P HA 0.506 nan 4.420 nan 0.000 0.282 59 P C -0.915 176.468 177.300 0.139 0.000 1.249 59 P CA -0.206 62.944 63.100 0.084 0.000 0.806 59 P CB 1.494 33.231 31.700 0.061 0.000 0.984 60 V N -1.692 118.310 119.914 0.147 0.000 3.188 60 V HA 0.912 5.031 4.120 -0.002 0.000 0.305 60 V C -1.013 175.134 176.094 0.087 0.000 1.232 60 V CA -1.597 60.816 62.300 0.188 0.000 1.043 60 V CB 1.559 33.557 31.823 0.292 0.000 1.068 60 V HN 0.621 nan 8.190 nan 0.000 0.439 61 A N 2.598 125.446 122.820 0.046 0.000 2.301 61 A HA 0.850 5.168 4.320 -0.002 0.000 0.298 61 A C -0.736 176.829 177.584 -0.031 0.000 1.185 61 A CA -0.449 51.579 52.037 -0.015 0.000 0.830 61 A CB 0.920 19.871 19.000 -0.082 0.000 1.112 61 A HN 1.814 nan 8.150 nan 0.000 0.508 62 L N 2.325 123.533 121.223 -0.024 0.000 2.319 62 L HA 0.528 4.866 4.340 -0.002 0.000 0.281 62 L C -0.398 176.480 176.870 0.014 0.000 1.005 62 L CA -0.146 54.652 54.840 -0.070 0.000 0.828 62 L CB 1.196 43.168 42.059 -0.145 0.000 1.227 62 L HN 0.635 nan 8.230 nan 0.000 0.415 63 K N 4.777 125.149 120.400 -0.046 0.000 2.156 63 K HA 0.502 4.820 4.320 -0.002 0.000 0.271 63 K C -0.924 175.649 176.600 -0.044 0.000 0.995 63 K CA -0.606 55.667 56.287 -0.024 0.000 0.890 63 K CB 1.278 33.745 32.500 -0.055 0.000 1.073 63 K HN 0.539 nan 8.250 nan 0.000 0.454 64 K N 2.136 122.545 120.400 0.016 0.000 2.413 64 K HA 0.406 4.725 4.320 -0.002 0.000 0.257 64 K C -1.035 175.549 176.600 -0.026 0.000 0.946 64 K CA -0.837 55.437 56.287 -0.021 0.000 0.823 64 K CB 1.938 34.458 32.500 0.033 0.000 1.109 64 K HN 0.163 nan 8.250 nan 0.000 0.427 65 V N 2.464 122.335 119.914 -0.071 0.000 2.540 65 V HA 0.163 4.282 4.120 -0.002 0.000 0.302 65 V C 0.105 176.150 176.094 -0.083 0.000 1.035 65 V CA -1.017 61.241 62.300 -0.070 0.000 0.873 65 V CB 1.760 33.529 31.823 -0.091 0.000 0.992 65 V HN 0.686 nan 8.190 nan 0.000 0.428 66 Q N 3.227 122.997 119.800 -0.049 0.000 2.938 66 Q HA 0.111 4.450 4.340 -0.002 0.000 0.343 66 Q C 1.394 177.359 176.000 -0.059 0.000 1.185 66 Q CA -0.167 55.619 55.803 -0.029 0.000 0.939 66 Q CB -0.116 28.630 28.738 0.014 0.000 1.480 66 Q HN 0.948 nan 8.270 nan 0.000 0.442 67 I N -4.030 116.438 120.570 -0.172 0.000 2.623 67 I HA -0.232 3.936 4.170 -0.002 0.000 0.261 67 I C 1.236 177.254 176.117 -0.166 0.000 1.204 67 I CA 1.493 62.664 61.300 -0.215 0.000 1.444 67 I CB -0.627 37.175 38.000 -0.329 0.000 1.094 67 I HN -0.016 nan 8.210 nan 0.000 0.451 68 F N 1.164 121.111 119.950 -0.004 0.000 2.512 68 F HA 0.073 4.599 4.527 -0.002 0.000 0.296 68 F C 1.601 177.400 175.800 -0.001 0.000 1.110 68 F CA 0.670 58.669 58.000 -0.001 0.000 1.446 68 F CB -0.570 38.431 39.000 0.002 0.000 1.092 68 F HN 0.129 nan 8.300 nan 0.000 0.554 69 D N -0.852 119.641 120.400 0.155 0.000 2.349 69 D HA 0.242 4.881 4.640 -0.002 0.000 0.214 69 D C 1.860 178.191 176.300 0.053 0.000 1.063 69 D CA 0.560 54.615 54.000 0.092 0.000 0.847 69 D CB 0.320 41.162 40.800 0.070 0.000 0.933 69 D HN 0.236 nan 8.370 nan 0.000 0.513 70 L N -1.596 119.652 121.223 0.041 0.000 3.316 70 L HA 0.440 4.779 4.340 -0.002 0.000 0.300 70 L C 0.683 177.559 176.870 0.011 0.000 1.128 70 L CA 0.063 54.912 54.840 0.016 0.000 1.111 70 L CB -0.269 41.789 42.059 -0.002 0.000 1.687 70 L HN -0.122 nan 8.230 nan 0.000 0.594 71 M N 0.626 120.236 119.600 0.016 0.000 2.777 71 M HA 0.608 5.087 4.480 -0.002 0.000 0.307 71 M C -1.347 174.982 176.300 0.048 0.000 1.228 71 M CA -0.823 54.483 55.300 0.011 0.000 0.871 71 M CB 1.774 34.358 32.600 -0.026 0.000 1.721 71 M HN 0.479 nan 8.290 nan 0.000 0.487 72 D N 0.061 120.483 120.400 0.037 0.000 2.423 72 D HA 0.521 5.160 4.640 -0.002 0.000 0.235 72 D C 0.446 176.777 176.300 0.052 0.000 1.011 72 D CA -0.511 53.520 54.000 0.052 0.000 0.963 72 D CB 1.899 42.718 40.800 0.032 0.000 1.349 72 D HN 0.618 nan 8.370 nan 0.000 0.508 73 A N 1.425 124.281 122.820 0.061 0.000 1.906 73 A HA -0.341 3.978 4.320 -0.002 0.000 0.222 73 A C 2.368 179.972 177.584 0.034 0.000 1.282 73 A CA 4.136 56.207 52.037 0.058 0.000 0.675 73 A CB -1.688 17.339 19.000 0.045 0.000 0.838 73 A HN 0.866 nan 8.150 nan 0.000 0.469 74 K N -1.131 119.281 120.400 0.021 0.000 2.009 74 K HA 0.060 4.378 4.320 -0.002 0.000 0.210 74 K C 2.543 179.143 176.600 0.000 0.000 1.049 74 K CA 2.535 58.827 56.287 0.009 0.000 0.929 74 K CB -1.621 30.882 32.500 0.005 0.000 0.714 74 K HN 1.260 nan 8.250 nan 0.000 0.440 75 A N 1.428 124.247 122.820 -0.001 0.000 1.883 75 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 75 A C 2.451 180.021 177.584 -0.023 0.000 1.186 75 A CA 1.910 53.938 52.037 -0.015 0.000 0.624 75 A CB -0.429 18.562 19.000 -0.015 0.000 0.822 75 A HN 0.611 nan 8.150 nan 0.000 0.444 76 R N -0.533 119.958 120.500 -0.015 0.000 2.127 76 R HA -0.099 4.239 4.340 -0.002 0.000 0.238 76 R C 2.440 178.727 176.300 -0.021 0.000 1.134 76 R CA 1.136 57.218 56.100 -0.030 0.000 0.975 76 R CB -0.508 29.784 30.300 -0.014 0.000 0.865 76 R HN 0.542 nan 8.270 nan 0.000 0.447 77 A N 1.772 124.589 122.820 -0.006 0.000 1.855 77 A HA -0.188 4.131 4.320 -0.002 0.000 0.215 77 A C 1.601 179.174 177.584 -0.019 0.000 1.191 77 A CA 1.720 53.754 52.037 -0.005 0.000 0.613 77 A CB -0.392 18.609 19.000 0.002 0.000 0.829 77 A HN 0.141 nan 8.150 nan 0.000 0.442 78 D N -0.581 119.805 120.400 -0.024 0.000 2.092 78 D HA -0.159 4.479 4.640 -0.002 0.000 0.193 78 D C 2.030 178.301 176.300 -0.048 0.000 0.994 78 D CA 1.479 55.458 54.000 -0.035 0.000 0.828 78 D CB -0.966 39.812 40.800 -0.036 0.000 0.963 78 D HN 0.430 nan 8.370 nan 0.000 0.450 79 C N 0.484 119.754 119.300 -0.050 0.000 2.436 79 C HA -0.091 4.367 4.460 -0.002 0.000 0.277 79 C C 2.843 177.797 174.990 -0.059 0.000 1.241 79 C CA 0.299 59.280 59.018 -0.061 0.000 1.721 79 C CB -1.188 26.514 27.740 -0.064 0.000 2.043 79 C HN 0.264 nan 8.230 nan 0.000 0.472 80 I N 0.903 121.444 120.570 -0.049 0.000 2.315 80 I HA -0.105 4.064 4.170 -0.002 0.000 0.248 80 I C 2.917 179.014 176.117 -0.034 0.000 1.117 80 I CA 1.887 63.164 61.300 -0.038 0.000 1.404 80 I CB -0.462 37.523 38.000 -0.024 0.000 1.071 80 I HN 0.463 nan 8.210 nan 0.000 0.419 81 K N 0.523 120.904 120.400 -0.033 0.000 2.057 81 K HA -0.248 4.070 4.320 -0.002 0.000 0.207 81 K C 1.887 178.454 176.600 -0.055 0.000 1.049 81 K CA 1.972 58.239 56.287 -0.033 0.000 0.931 81 K CB -0.892 31.592 32.500 -0.028 0.000 0.714 81 K HN 0.364 nan 8.250 nan 0.000 0.440 82 E N 0.415 120.571 120.200 -0.072 0.000 2.047 82 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 82 E C 1.929 178.444 176.600 -0.142 0.000 0.987 82 E CA 1.266 57.604 56.400 -0.104 0.000 0.799 82 E CB -0.078 29.554 29.700 -0.113 0.000 0.752 82 E HN 0.475 nan 8.360 nan 0.000 0.449 83 I N 1.395 121.891 120.570 -0.124 0.000 2.208 83 I HA -0.239 3.929 4.170 -0.002 0.000 0.245 83 I C 1.531 177.567 176.117 -0.135 0.000 1.097 83 I CA 1.446 62.657 61.300 -0.149 0.000 1.363 83 I CB -1.033 36.933 38.000 -0.057 0.000 1.051 83 I HN 0.186 nan 8.210 nan 0.000 0.413 84 D N 0.925 121.282 120.400 -0.072 0.000 2.144 84 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 84 D C 2.460 178.725 176.300 -0.058 0.000 0.978 84 D CA 0.815 54.791 54.000 -0.040 0.000 0.833 84 D CB -0.194 40.599 40.800 -0.012 0.000 0.961 84 D HN 0.272 nan 8.370 nan 0.000 0.470 85 L N 0.121 121.296 121.223 -0.081 0.000 2.046 85 L HA -0.147 4.191 4.340 -0.002 0.000 0.208 85 L C 2.435 179.232 176.870 -0.121 0.000 1.077 85 L CA 0.728 55.520 54.840 -0.080 0.000 0.747 85 L CB -0.353 41.659 42.059 -0.078 0.000 0.896 85 L HN 0.072 nan 8.230 nan 0.000 0.432 86 L N -0.428 120.656 121.223 -0.231 0.000 2.131 86 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 86 L C 2.482 179.182 176.870 -0.282 0.000 1.092 86 L CA 1.249 55.849 54.840 -0.400 0.000 0.759 86 L CB -0.454 41.062 42.059 -0.904 0.000 0.903 86 L HN 0.212 nan 8.230 nan 0.000 0.435 87 K N -0.250 120.059 120.400 -0.151 0.000 2.362 87 K HA -0.142 4.177 4.320 -0.002 0.000 0.200 87 K C 1.985 178.606 176.600 0.036 0.000 1.046 87 K CA 0.797 57.090 56.287 0.010 0.000 0.952 87 K CB -0.020 32.513 32.500 0.056 0.000 0.753 87 K HN 0.462 nan 8.250 nan 0.000 0.466 88 Q N 0.525 120.332 119.800 0.012 0.000 2.311 88 Q HA 0.034 4.373 4.340 -0.002 0.000 0.203 88 Q C 0.357 176.406 176.000 0.082 0.000 0.954 88 Q CA 0.263 56.089 55.803 0.039 0.000 0.885 88 Q CB 0.002 28.750 28.738 0.018 0.000 0.963 88 Q HN 0.282 nan 8.270 nan 0.000 0.471 89 L N 1.813 123.091 121.223 0.092 0.000 2.483 89 L HA 0.034 4.373 4.340 -0.002 0.000 0.276 89 L C 0.245 177.253 176.870 0.231 0.000 1.213 89 L CA 0.048 55.019 54.840 0.219 0.000 0.843 89 L CB 0.104 42.282 42.059 0.197 0.000 1.107 89 L HN 0.078 nan 8.230 nan 0.000 0.487 90 N N 2.070 120.965 118.700 0.326 0.000 2.747 90 N HA 0.258 4.997 4.740 -0.002 0.000 0.262 90 N C -1.595 173.825 175.510 -0.150 0.000 1.261 90 N CA -0.377 52.727 53.050 0.089 0.000 0.809 90 N CB 0.667 39.213 38.487 0.098 0.000 1.450 90 N HN 0.640 nan 8.380 nan 0.000 0.560 91 H N 2.887 121.782 119.070 -0.291 0.000 3.112 91 H HA 0.300 4.854 4.556 -0.002 0.000 0.347 91 H C -2.307 172.921 175.328 -0.166 0.000 1.188 91 H CA -0.846 54.970 56.048 -0.387 0.000 1.240 91 H CB 2.296 31.604 29.762 -0.757 0.000 1.920 91 H HN 0.191 nan 8.280 nan 0.000 0.535 92 P HA -0.001 nan 4.420 nan 0.000 0.225 92 P C 0.082 177.394 177.300 0.020 0.000 1.148 92 P CA 1.186 64.190 63.100 -0.160 0.000 0.779 92 P CB 0.286 31.839 31.700 -0.245 0.000 0.780 93 N N -1.586 117.255 118.700 0.236 0.000 2.214 93 N HA 0.141 4.880 4.740 -0.002 0.000 0.214 93 N C -0.822 174.782 175.510 0.157 0.000 1.132 93 N CA -0.121 53.048 53.050 0.198 0.000 0.856 93 N CB 0.700 39.303 38.487 0.193 0.000 1.020 93 N HN -0.102 nan 8.380 nan 0.000 0.509 94 V N 1.635 121.647 119.914 0.163 0.000 2.540 94 V HA 0.293 4.412 4.120 -0.002 0.000 0.302 94 V C -0.034 176.130 176.094 0.118 0.000 1.035 94 V CA -0.985 61.401 62.300 0.144 0.000 0.873 94 V CB 1.978 33.895 31.823 0.156 0.000 0.992 94 V HN 0.132 nan 8.190 nan 0.000 0.428 95 I N 3.851 124.498 120.570 0.128 0.000 2.741 95 I HA 0.032 4.201 4.170 -0.002 0.000 0.288 95 I C 0.596 176.691 176.117 -0.037 0.000 1.192 95 I CA 0.288 61.601 61.300 0.022 0.000 1.426 95 I CB 0.331 38.338 38.000 0.012 0.000 1.367 95 I HN 0.641 nan 8.210 nan 0.000 0.563 96 K N 7.185 127.476 120.400 -0.181 0.000 2.322 96 K HA 0.096 4.414 4.320 -0.002 0.000 0.283 96 K C -1.170 175.177 176.600 -0.421 0.000 1.042 96 K CA 0.142 56.269 56.287 -0.266 0.000 0.958 96 K CB 0.215 32.424 32.500 -0.485 0.000 0.984 96 K HN 0.280 nan 8.250 nan 0.000 0.473 97 Y N 5.312 125.461 120.300 -0.253 0.000 2.595 97 Y HA 0.132 4.681 4.550 -0.003 0.000 0.336 97 Y C 0.053 175.886 175.900 -0.112 0.000 0.996 97 Y CA -0.442 57.562 58.100 -0.159 0.000 1.260 97 Y CB 0.452 38.879 38.460 -0.054 0.000 1.108 97 Y HN 0.681 nan 8.280 nan 0.000 0.509 98 Y N 1.751 122.122 120.300 0.118 0.000 2.242 98 Y HA 0.141 4.689 4.550 -0.003 0.000 0.291 98 Y C 1.240 177.217 175.900 0.129 0.000 1.137 98 Y CA 0.550 58.678 58.100 0.046 0.000 1.181 98 Y CB 0.078 38.555 38.460 0.028 0.000 0.989 98 Y HN 0.505 nan 8.280 nan 0.000 0.527 99 A N -1.041 122.004 122.820 0.376 0.000 2.597 99 A HA 0.673 4.992 4.320 -0.002 0.000 0.292 99 A C -0.979 176.794 177.584 0.315 0.000 1.057 99 A CA -0.224 52.039 52.037 0.376 0.000 0.674 99 A CB 0.617 19.933 19.000 0.526 0.000 1.278 99 A HN 0.132 nan 8.150 nan 0.000 0.416 100 S N -0.299 115.587 115.700 0.310 0.000 2.537 100 S HA 0.943 5.412 4.470 -0.002 0.000 0.270 100 S C -0.846 173.914 174.600 0.267 0.000 1.142 100 S CA -0.401 57.884 58.200 0.142 0.000 0.870 100 S CB 1.244 64.490 63.200 0.077 0.000 1.112 100 S HN 2.130 nan 8.310 nan 0.000 0.466 101 F N -2.148 117.830 119.950 0.048 0.000 2.746 101 F HA 0.780 5.306 4.527 -0.003 0.000 0.311 101 F C -0.807 175.007 175.800 0.023 0.000 1.135 101 F CA -1.460 56.566 58.000 0.045 0.000 0.954 101 F CB 0.305 39.346 39.000 0.069 0.000 1.276 101 F HN 0.782 nan 8.300 nan 0.000 0.440 102 I N 1.179 121.872 120.570 0.205 0.000 2.371 102 I HA 0.814 4.982 4.170 -0.002 0.000 0.290 102 I C -0.460 175.806 176.117 0.250 0.000 1.028 102 I CA -0.412 60.960 61.300 0.120 0.000 1.345 102 I CB 0.881 38.950 38.000 0.116 0.000 1.407 102 I HN 0.847 nan 8.210 nan 0.000 0.501 103 E N 3.948 124.260 120.200 0.187 0.000 2.347 103 E HA 0.449 4.798 4.350 -0.002 0.000 0.285 103 E C -1.083 175.599 176.600 0.135 0.000 0.925 103 E CA -0.486 56.045 56.400 0.220 0.000 0.779 103 E CB 1.241 31.168 29.700 0.378 0.000 1.233 103 E HN 0.810 nan 8.360 nan 0.000 0.414 104 D N 2.874 123.348 120.400 0.123 0.000 2.870 104 D HA -0.202 4.436 4.640 -0.002 0.000 0.228 104 D C -0.150 176.217 176.300 0.112 0.000 1.147 104 D CA 1.490 55.547 54.000 0.094 0.000 0.757 104 D CB -1.504 39.336 40.800 0.066 0.000 1.091 104 D HN 0.777 nan 8.370 nan 0.000 0.429 105 N N -0.685 118.119 118.700 0.173 0.000 2.741 105 N HA -0.235 4.504 4.740 -0.002 0.000 0.250 105 N C -1.021 174.602 175.510 0.187 0.000 1.115 105 N CA 1.777 55.008 53.050 0.301 0.000 0.724 105 N CB -0.260 38.383 38.487 0.260 0.000 1.090 105 N HN 0.652 nan 8.380 nan 0.000 0.558 106 E N -0.345 119.884 120.200 0.048 0.000 2.343 106 E HA 0.379 4.727 4.350 -0.002 0.000 0.270 106 E C -0.661 175.845 176.600 -0.158 0.000 0.895 106 E CA -0.941 55.414 56.400 -0.074 0.000 0.767 106 E CB 1.866 31.537 29.700 -0.049 0.000 1.248 106 E HN 0.064 nan 8.360 nan 0.000 0.440 107 L N 2.821 123.913 121.223 -0.218 0.000 2.281 107 L HA 0.282 4.620 4.340 -0.002 0.000 0.285 107 L C -0.934 175.760 176.870 -0.293 0.000 1.074 107 L CA -0.216 54.478 54.840 -0.245 0.000 0.817 107 L CB 0.231 42.162 42.059 -0.212 0.000 1.168 107 L HN 0.508 nan 8.230 nan 0.000 0.434 108 N N 7.133 125.524 118.700 -0.515 0.000 2.424 108 N HA 0.427 5.165 4.740 -0.002 0.000 0.271 108 N C -0.781 174.386 175.510 -0.572 0.000 0.985 108 N CA -0.345 52.319 53.050 -0.642 0.000 0.921 108 N CB 2.225 40.067 38.487 -1.074 0.000 1.149 108 N HN 0.499 nan 8.380 nan 0.000 0.492 109 I N 2.010 122.407 120.570 -0.287 0.000 2.362 109 I HA 0.286 4.454 4.170 -0.002 0.000 0.289 109 I C -0.158 175.900 176.117 -0.099 0.000 0.994 109 I CA -1.002 60.219 61.300 -0.132 0.000 1.158 109 I CB 1.741 39.712 38.000 -0.047 0.000 1.315 109 I HN -0.002 nan 8.210 nan 0.000 0.451 110 V N 7.624 127.545 119.914 0.012 0.000 2.370 110 V HA 0.490 4.609 4.120 -0.002 0.000 0.279 110 V C 0.025 176.198 176.094 0.132 0.000 1.029 110 V CA -0.410 61.941 62.300 0.085 0.000 0.870 110 V CB 1.379 33.355 31.823 0.255 0.000 0.984 110 V HN 0.503 nan 8.190 nan 0.000 0.451 111 L N 2.655 123.903 121.223 0.043 0.000 2.333 111 L HA 0.558 4.896 4.340 -0.002 0.000 0.263 111 L C 0.267 177.115 176.870 -0.037 0.000 1.014 111 L CA -0.740 53.997 54.840 -0.172 0.000 0.820 111 L CB 2.154 44.030 42.059 -0.306 0.000 1.352 111 L HN 0.585 nan 8.230 nan 0.000 0.421 112 E N 1.391 121.432 120.200 -0.266 0.000 2.480 112 E HA 0.007 4.356 4.350 -0.002 0.000 0.258 112 E C -0.829 175.734 176.600 -0.063 0.000 0.984 112 E CA -0.439 55.921 56.400 -0.067 0.000 0.930 112 E CB 0.793 30.387 29.700 -0.177 0.000 0.936 112 E HN 0.291 nan 8.360 nan 0.000 0.466 113 L N 4.432 125.666 121.223 0.019 0.000 2.410 113 L HA 0.258 4.597 4.340 -0.002 0.000 0.273 113 L C -0.688 176.100 176.870 -0.137 0.000 1.144 113 L CA 0.462 55.262 54.840 -0.067 0.000 0.863 113 L CB 0.773 42.830 42.059 -0.004 0.000 1.140 113 L HN 0.534 nan 8.230 nan 0.000 0.463 114 A N 3.969 126.609 122.820 -0.300 0.000 2.360 114 A HA 0.464 4.783 4.320 -0.002 0.000 0.309 114 A C -0.021 177.360 177.584 -0.338 0.000 1.311 114 A CA -0.481 51.339 52.037 -0.361 0.000 0.805 114 A CB 0.417 18.989 19.000 -0.714 0.000 1.144 114 A HN 0.731 nan 8.150 nan 0.000 0.486 115 D N 1.926 122.241 120.400 -0.143 0.000 2.479 115 D HA 0.258 4.897 4.640 -0.002 0.000 0.216 115 D C 1.491 177.777 176.300 -0.024 0.000 1.110 115 D CA 1.088 55.037 54.000 -0.086 0.000 0.841 115 D CB 0.889 41.659 40.800 -0.051 0.000 1.040 115 D HN 0.520 nan 8.370 nan 0.000 0.505 116 A N -0.284 122.540 122.820 0.006 0.000 2.267 116 A HA 0.634 4.952 4.320 -0.002 0.000 0.213 116 A C 1.167 178.788 177.584 0.062 0.000 1.192 116 A CA 0.907 52.965 52.037 0.036 0.000 0.851 116 A CB 0.253 19.278 19.000 0.042 0.000 0.881 116 A HN 0.284 nan 8.150 nan 0.000 0.494 117 G N -0.622 108.232 108.800 0.089 0.000 2.334 117 G HA2 0.395 4.353 3.960 -0.002 0.000 0.315 117 G HA3 0.395 4.353 3.960 -0.002 0.000 0.315 117 G C -1.421 173.573 174.900 0.156 0.000 1.284 117 G CA -0.011 45.154 45.100 0.107 0.000 0.985 117 G HN 0.960 nan 8.290 nan 0.000 0.504 118 D N -2.445 118.003 120.400 0.080 0.000 2.768 118 D HA 0.565 5.203 4.640 -0.002 0.000 0.327 118 D C 0.880 177.145 176.300 -0.058 0.000 1.302 118 D CA -0.544 53.465 54.000 0.015 0.000 0.897 118 D CB 0.603 41.370 40.800 -0.055 0.000 1.420 118 D HN 0.836 nan 8.370 nan 0.000 0.494 119 L N 0.338 121.490 121.223 -0.118 0.000 2.093 119 L HA 0.024 4.362 4.340 -0.002 0.000 0.208 119 L C 2.070 178.875 176.870 -0.107 0.000 1.085 119 L CA 1.929 56.692 54.840 -0.128 0.000 0.755 119 L CB -0.909 41.067 42.059 -0.138 0.000 0.904 119 L HN 0.615 nan 8.230 nan 0.000 0.435 120 S N -0.732 114.886 115.700 -0.136 0.000 2.370 120 S HA -0.190 4.279 4.470 -0.002 0.000 0.226 120 S C 2.147 176.697 174.600 -0.084 0.000 1.033 120 S CA 1.281 59.405 58.200 -0.126 0.000 1.011 120 S CB -0.130 62.970 63.200 -0.166 0.000 0.852 120 S HN 0.504 nan 8.310 nan 0.000 0.457 121 R N 0.241 120.694 120.500 -0.078 0.000 2.090 121 R HA 0.050 4.389 4.340 -0.002 0.000 0.228 121 R C 2.550 178.811 176.300 -0.065 0.000 1.110 121 R CA 1.273 57.309 56.100 -0.107 0.000 0.973 121 R CB -0.495 29.752 30.300 -0.088 0.000 0.869 121 R HN 0.503 nan 8.270 nan 0.000 0.440 122 M N 1.006 120.634 119.600 0.048 0.000 2.108 122 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 122 M C 1.990 178.440 176.300 0.250 0.000 1.066 122 M CA 1.775 57.188 55.300 0.188 0.000 1.107 122 M CB -0.054 32.582 32.600 0.060 0.000 1.356 122 M HN 0.086 nan 8.290 nan 0.000 0.406 123 I N 0.146 120.777 120.570 0.101 0.000 2.394 123 I HA -0.287 3.882 4.170 -0.002 0.000 0.251 123 I C 2.133 178.308 176.117 0.097 0.000 1.136 123 I CA 1.182 62.540 61.300 0.096 0.000 1.425 123 I CB -0.255 37.745 38.000 -0.000 0.000 1.079 123 I HN 0.299 nan 8.210 nan 0.000 0.425 124 K N -0.318 120.086 120.400 0.007 0.000 2.057 124 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 124 K C 2.191 178.771 176.600 -0.034 0.000 1.050 124 K CA 1.066 57.322 56.287 -0.051 0.000 0.935 124 K CB -0.243 32.168 32.500 -0.147 0.000 0.715 124 K HN 0.320 nan 8.250 nan 0.000 0.439 125 H N -0.091 118.989 119.070 0.016 0.000 2.289 125 H HA -0.147 4.407 4.556 -0.002 0.000 0.296 125 H C 2.147 177.417 175.328 -0.095 0.000 1.091 125 H CA 1.715 57.720 56.048 -0.072 0.000 1.274 125 H CB -0.453 29.220 29.762 -0.150 0.000 1.364 125 H HN 0.144 nan 8.280 nan 0.000 0.490 126 F N 0.952 120.963 119.950 0.101 0.000 2.134 126 F HA -0.131 4.395 4.527 -0.003 0.000 0.299 126 F C 2.712 178.524 175.800 0.020 0.000 1.097 126 F CA 1.171 59.198 58.000 0.044 0.000 1.264 126 F CB -0.134 38.879 39.000 0.021 0.000 1.001 126 F HN 0.014 nan 8.300 nan 0.000 0.479 127 K N 0.432 120.941 120.400 0.181 0.000 2.032 127 K HA -0.181 4.137 4.320 -0.002 0.000 0.209 127 K C 2.062 178.695 176.600 0.054 0.000 1.048 127 K CA 1.324 57.663 56.287 0.088 0.000 0.927 127 K CB -0.012 32.514 32.500 0.044 0.000 0.712 127 K HN 0.047 nan 8.250 nan 0.000 0.441 128 K N 0.174 120.597 120.400 0.039 0.000 2.097 128 K HA -0.127 4.191 4.320 -0.002 0.000 0.206 128 K C 1.799 178.408 176.600 0.015 0.000 1.049 128 K CA 1.027 57.326 56.287 0.019 0.000 0.933 128 K CB 0.041 32.550 32.500 0.014 0.000 0.717 128 K HN 0.273 nan 8.250 nan 0.000 0.442 129 Q N 0.756 120.560 119.800 0.007 0.000 2.444 129 Q HA 0.037 4.375 4.340 -0.002 0.000 0.206 129 Q C -0.239 175.772 176.000 0.017 0.000 0.948 129 Q CA 0.141 55.936 55.803 -0.014 0.000 0.946 129 Q CB 0.196 28.884 28.738 -0.083 0.000 1.027 129 Q HN 0.246 nan 8.270 nan 0.000 0.513 130 K N 1.009 121.434 120.400 0.042 0.000 3.148 130 K HA -0.196 4.123 4.320 -0.002 0.000 0.267 130 K C -0.349 176.293 176.600 0.069 0.000 0.996 130 K CA 0.555 56.873 56.287 0.051 0.000 0.737 130 K CB -0.951 31.568 32.500 0.033 0.000 1.308 130 K HN 0.200 nan 8.250 nan 0.000 0.470 131 R N 0.100 120.674 120.500 0.122 0.000 2.744 131 R HA 0.506 4.845 4.340 -0.002 0.000 0.279 131 R C -0.100 176.339 176.300 0.232 0.000 0.977 131 R CA -1.031 55.167 56.100 0.163 0.000 0.906 131 R CB 1.398 31.816 30.300 0.196 0.000 1.197 131 R HN 0.017 nan 8.270 nan 0.000 0.463 132 L N 2.622 123.909 121.223 0.108 0.000 2.399 132 L HA 0.466 4.804 4.340 -0.002 0.000 0.265 132 L C 0.303 177.100 176.870 -0.122 0.000 1.089 132 L CA -0.762 54.086 54.840 0.014 0.000 0.802 132 L CB 0.917 42.979 42.059 0.005 0.000 1.180 132 L HN 0.421 nan 8.230 nan 0.000 0.454 133 I N 2.786 123.117 120.570 -0.398 0.000 2.452 133 I HA 0.127 4.296 4.170 -0.002 0.000 0.287 133 I C -1.972 174.042 176.117 -0.172 0.000 1.079 133 I CA -1.646 59.269 61.300 -0.643 0.000 1.387 133 I CB 0.572 38.107 38.000 -0.774 0.000 1.404 133 I HN 0.261 nan 8.210 nan 0.000 0.522 134 P HA -0.031 nan 4.420 nan 0.000 0.267 134 P C 0.639 177.956 177.300 0.028 0.000 1.200 134 P CA -0.062 63.009 63.100 -0.048 0.000 0.772 134 P CB 0.668 32.370 31.700 0.002 0.000 0.855 135 E N 3.091 123.321 120.200 0.050 0.000 2.085 135 E HA -0.291 4.057 4.350 -0.002 0.000 0.194 135 E C 1.902 178.588 176.600 0.143 0.000 0.994 135 E CA 1.140 57.617 56.400 0.128 0.000 0.801 135 E CB -0.134 29.676 29.700 0.183 0.000 0.743 135 E HN 0.271 nan 8.360 nan 0.000 0.453 136 R N -0.314 120.299 120.500 0.188 0.000 2.117 136 R HA -0.141 4.197 4.340 -0.002 0.000 0.243 136 R C 1.931 178.362 176.300 0.217 0.000 1.143 136 R CA 2.073 58.316 56.100 0.237 0.000 0.968 136 R CB -0.348 30.034 30.300 0.135 0.000 0.863 136 R HN 0.197 nan 8.270 nan 0.000 0.444 137 T N 0.242 114.882 114.554 0.143 0.000 2.896 137 T HA -0.025 4.324 4.350 -0.002 0.000 0.263 137 T C 1.855 176.663 174.700 0.181 0.000 1.050 137 T CA 1.092 63.289 62.100 0.162 0.000 1.140 137 T CB -0.027 68.945 68.868 0.174 0.000 0.877 137 T HN 0.039 nan 8.240 nan 0.000 0.457 138 V N 0.238 120.176 119.914 0.040 0.000 2.287 138 V HA -0.221 3.898 4.120 -0.002 0.000 0.248 138 V C 2.096 178.192 176.094 0.003 0.000 1.053 138 V CA 1.610 63.855 62.300 -0.091 0.000 1.027 138 V CB -0.810 30.773 31.823 -0.401 0.000 0.646 138 V HN 0.617 nan 8.190 nan 0.000 0.447 139 W N 0.179 121.565 121.300 0.144 0.000 2.388 139 W HA -0.131 4.529 4.660 -0.001 0.000 0.294 139 W C 2.588 179.184 176.519 0.127 0.000 1.212 139 W CA 1.345 58.804 57.345 0.190 0.000 1.271 139 W CB -0.204 29.375 29.460 0.199 0.000 1.126 139 W HN 0.109 nan 8.180 nan 0.000 0.535 140 K N -0.281 120.292 120.400 0.289 0.000 2.113 140 K HA -0.244 4.074 4.320 -0.002 0.000 0.208 140 K C 1.554 177.984 176.600 -0.283 0.000 1.047 140 K CA 1.755 58.002 56.287 -0.066 0.000 0.928 140 K CB -0.435 31.973 32.500 -0.154 0.000 0.716 140 K HN 0.202 nan 8.250 nan 0.000 0.446 141 Y N -1.354 119.010 120.300 0.108 0.000 2.389 141 Y HA 0.001 4.550 4.550 -0.001 0.000 0.292 141 Y C 1.898 177.865 175.900 0.111 0.000 1.117 141 Y CA 0.424 58.572 58.100 0.080 0.000 1.195 141 Y CB -0.355 38.146 38.460 0.068 0.000 1.076 141 Y HN 0.026 nan 8.280 nan 0.000 0.548 142 F N -0.207 119.831 119.950 0.147 0.000 2.171 142 F HA -0.180 4.345 4.527 -0.003 0.000 0.300 142 F C 2.412 178.302 175.800 0.151 0.000 1.090 142 F CA 1.034 59.101 58.000 0.112 0.000 1.293 142 F CB -0.608 38.428 39.000 0.060 0.000 1.013 142 F HN -0.106 nan 8.300 nan 0.000 0.486 143 V N 0.309 120.335 119.914 0.187 0.000 2.490 143 V HA -0.298 3.821 4.120 -0.002 0.000 0.250 143 V C 2.092 178.212 176.094 0.042 0.000 1.061 143 V CA 2.319 64.686 62.300 0.110 0.000 1.064 143 V CB -0.339 31.511 31.823 0.043 0.000 0.670 143 V HN 0.504 nan 8.190 nan 0.000 0.461 144 Q N -0.806 118.988 119.800 -0.010 0.000 2.119 144 Q HA -0.179 4.159 4.340 -0.002 0.000 0.201 144 Q C 2.167 178.126 176.000 -0.068 0.000 0.972 144 Q CA 1.790 57.593 55.803 -0.000 0.000 0.847 144 Q CB -0.268 28.489 28.738 0.031 0.000 0.903 144 Q HN 0.586 nan 8.270 nan 0.000 0.433 145 L N 0.237 121.386 121.223 -0.124 0.000 2.093 145 L HA -0.132 4.206 4.340 -0.002 0.000 0.208 145 L C 2.025 178.688 176.870 -0.346 0.000 1.085 145 L CA 1.614 56.330 54.840 -0.207 0.000 0.755 145 L CB -0.582 41.355 42.059 -0.204 0.000 0.904 145 L HN 0.245 nan 8.230 nan 0.000 0.435 146 C N -1.560 117.469 119.300 -0.451 0.000 2.440 146 C HA -0.097 4.361 4.460 -0.002 0.000 0.278 146 C C 3.117 177.675 174.990 -0.720 0.000 1.295 146 C CA 1.038 59.769 59.018 -0.480 0.000 1.738 146 C CB -0.940 26.655 27.740 -0.243 0.000 1.987 146 C HN 0.698 nan 8.230 nan 0.000 0.492 147 S N 0.625 115.896 115.700 -0.715 0.000 2.353 147 S HA -0.166 4.303 4.470 -0.002 0.000 0.222 147 S C 2.135 176.338 174.600 -0.661 0.000 1.035 147 S CA 1.709 59.416 58.200 -0.822 0.000 1.025 147 S CB -0.433 62.683 63.200 -0.140 0.000 0.902 147 S HN 0.620 nan 8.310 nan 0.000 0.440 148 A N 1.058 123.610 122.820 -0.448 0.000 1.903 148 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 148 A C 2.168 179.555 177.584 -0.328 0.000 1.191 148 A CA 1.991 53.788 52.037 -0.400 0.000 0.638 148 A CB -0.960 17.945 19.000 -0.159 0.000 0.823 148 A HN 0.557 nan 8.150 nan 0.000 0.451 149 L N -0.501 120.520 121.223 -0.336 0.000 2.179 149 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 149 L C 2.246 178.882 176.870 -0.390 0.000 1.096 149 L CA 2.131 56.777 54.840 -0.324 0.000 0.779 149 L CB -0.424 41.419 42.059 -0.360 0.000 0.922 149 L HN 0.569 nan 8.230 nan 0.000 0.443 150 E N -1.395 118.561 120.200 -0.406 0.000 2.150 150 E HA -0.303 4.045 4.350 -0.002 0.000 0.193 150 E C 2.025 178.533 176.600 -0.154 0.000 0.985 150 E CA 1.088 57.320 56.400 -0.281 0.000 0.814 150 E CB -0.026 29.471 29.700 -0.338 0.000 0.752 150 E HN 0.694 nan 8.360 nan 0.000 0.466 151 H N 0.402 119.284 119.070 -0.314 0.000 2.290 151 H HA -0.092 4.463 4.556 -0.002 0.000 0.298 151 H C 2.145 177.435 175.328 -0.062 0.000 1.087 151 H CA 2.343 58.266 56.048 -0.208 0.000 1.291 151 H CB -0.109 29.408 29.762 -0.408 0.000 1.369 151 H HN 0.093 nan 8.280 nan 0.000 0.492 152 M N -0.759 118.815 119.600 -0.044 0.000 2.080 152 M HA -0.207 4.272 4.480 -0.002 0.000 0.260 152 M C 2.250 178.657 176.300 0.178 0.000 1.068 152 M CA 2.037 57.373 55.300 0.059 0.000 1.109 152 M CB -0.545 32.168 32.600 0.187 0.000 1.342 152 M HN 0.531 nan 8.290 nan 0.000 0.405 153 H N -0.610 118.476 119.070 0.026 0.000 2.387 153 H HA -0.106 4.449 4.556 -0.002 0.000 0.299 153 H C 2.486 177.736 175.328 -0.131 0.000 1.090 153 H CA 1.450 57.502 56.048 0.006 0.000 1.332 153 H CB -0.071 29.677 29.762 -0.024 0.000 1.386 153 H HN 0.472 nan 8.280 nan 0.000 0.516 154 S N 1.075 116.772 115.700 -0.005 0.000 2.400 154 S HA -0.117 4.352 4.470 -0.002 0.000 0.232 154 S C 1.814 176.357 174.600 -0.095 0.000 1.025 154 S CA 0.782 58.941 58.200 -0.068 0.000 0.993 154 S CB -0.002 63.159 63.200 -0.064 0.000 0.808 154 S HN 0.270 nan 8.310 nan 0.000 0.478 155 R N 0.630 121.056 120.500 -0.123 0.000 2.334 155 R HA 0.271 4.609 4.340 -0.002 0.000 0.220 155 R C 0.030 176.324 176.300 -0.010 0.000 0.917 155 R CA -0.047 55.992 56.100 -0.101 0.000 1.073 155 R CB -0.532 29.659 30.300 -0.181 0.000 1.056 155 R HN 0.303 nan 8.270 nan 0.000 0.506 156 R N -0.688 119.829 120.500 0.028 0.000 3.525 156 R HA -0.111 4.227 4.340 -0.002 0.000 0.276 156 R C -0.726 175.744 176.300 0.283 0.000 1.116 156 R CA 0.395 56.589 56.100 0.158 0.000 0.745 156 R CB -3.065 27.291 30.300 0.093 0.000 1.185 156 R HN 0.009 nan 8.270 nan 0.000 0.454 157 V N 1.453 121.520 119.914 0.254 0.000 2.448 157 V HA 0.428 4.547 4.120 -0.002 0.000 0.295 157 V C 1.023 177.232 176.094 0.192 0.000 1.025 157 V CA -0.551 61.835 62.300 0.144 0.000 0.859 157 V CB 1.965 33.818 31.823 0.050 0.000 0.988 157 V HN 0.136 nan 8.190 nan 0.000 0.431 158 M N 3.838 123.408 119.600 -0.050 0.000 2.249 158 M HA 0.358 4.837 4.480 -0.002 0.000 0.351 158 M C 1.271 177.589 176.300 0.031 0.000 1.180 158 M CA -0.476 54.782 55.300 -0.070 0.000 1.127 158 M CB 0.910 33.320 32.600 -0.317 0.000 1.546 158 M HN 0.737 nan 8.290 nan 0.000 0.461 159 H N 3.368 122.502 119.070 0.108 0.000 2.307 159 H HA 0.021 4.576 4.556 -0.002 0.000 0.303 159 H C 0.768 176.040 175.328 -0.093 0.000 1.073 159 H CA 2.136 58.212 56.048 0.045 0.000 1.338 159 H CB 0.487 30.313 29.762 0.107 0.000 1.389 159 H HN 0.797 nan 8.280 nan 0.000 0.503 160 R N -0.992 119.483 120.500 -0.041 0.000 3.405 160 R HA -0.171 4.167 4.340 -0.002 0.000 0.458 160 R C -0.424 175.805 176.300 -0.118 0.000 0.589 160 R CA 1.347 57.084 56.100 -0.604 0.000 1.480 160 R CB -1.446 28.481 30.300 -0.622 0.000 2.107 160 R HN 0.366 nan 8.270 nan 0.000 0.379 161 D N 0.478 121.066 120.400 0.312 0.000 3.060 161 D HA 0.290 4.929 4.640 -0.002 0.000 0.326 161 D C -0.733 175.738 176.300 0.285 0.000 1.253 161 D CA -0.278 53.882 54.000 0.267 0.000 0.737 161 D CB 0.259 41.136 40.800 0.129 0.000 1.260 161 D HN 0.170 nan 8.370 nan 0.000 0.542 162 I N 2.355 123.060 120.570 0.224 0.000 2.452 162 I HA 0.205 4.374 4.170 -0.002 0.000 0.287 162 I C 0.430 176.611 176.117 0.106 0.000 1.079 162 I CA 0.358 61.675 61.300 0.029 0.000 1.387 162 I CB 0.348 38.385 38.000 0.062 0.000 1.404 162 I HN 0.129 nan 8.210 nan 0.000 0.522 163 K N 5.337 125.679 120.400 -0.096 0.000 2.597 163 K HA 0.433 4.752 4.320 -0.002 0.000 0.282 163 K C -2.955 173.420 176.600 -0.374 0.000 0.975 163 K CA -1.449 54.626 56.287 -0.353 0.000 0.867 163 K CB 1.498 33.639 32.500 -0.599 0.000 1.465 163 K HN -0.072 nan 8.250 nan 0.000 0.417 164 P HA -0.240 nan 4.420 nan 0.000 0.215 164 P C 1.214 178.295 177.300 -0.365 0.000 1.157 164 P CA 2.406 65.305 63.100 -0.334 0.000 0.874 164 P CB -0.012 31.496 31.700 -0.320 0.000 0.790 165 A N -0.985 121.570 122.820 -0.441 0.000 2.070 165 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 165 A C 2.061 179.360 177.584 -0.474 0.000 1.159 165 A CA 1.569 53.391 52.037 -0.358 0.000 0.656 165 A CB -1.262 17.564 19.000 -0.289 0.000 0.800 165 A HN 0.121 nan 8.150 nan 0.000 0.453 166 N N -0.384 118.035 118.700 -0.468 0.000 2.322 166 N HA 0.084 4.823 4.740 -0.002 0.000 0.194 166 N C -0.521 174.609 175.510 -0.633 0.000 1.126 166 N CA 0.254 52.977 53.050 -0.545 0.000 0.845 166 N CB 0.353 38.697 38.487 -0.239 0.000 0.976 166 N HN 0.105 nan 8.380 nan 0.000 0.475 167 V N 2.644 122.235 119.914 -0.539 0.000 2.239 167 V HA 0.311 4.429 4.120 -0.002 0.000 0.267 167 V C -0.323 175.591 176.094 -0.300 0.000 1.056 167 V CA -0.702 61.391 62.300 -0.346 0.000 0.830 167 V CB -0.694 31.015 31.823 -0.190 0.000 1.090 167 V HN -0.059 nan 8.190 nan 0.000 0.459 168 F N 3.757 123.694 119.950 -0.023 0.000 2.490 168 F HA 0.476 5.001 4.527 -0.003 0.000 0.336 168 F C 0.422 176.221 175.800 -0.001 0.000 1.178 168 F CA -0.355 57.635 58.000 -0.016 0.000 1.301 168 F CB 0.439 39.434 39.000 -0.009 0.000 1.175 168 F HN 0.182 nan 8.300 nan 0.000 0.593 169 I N 0.695 121.387 120.570 0.204 0.000 2.534 169 I HA 0.229 4.397 4.170 -0.002 0.000 0.288 169 I C -0.009 176.185 176.117 0.127 0.000 1.077 169 I CA -0.677 60.704 61.300 0.134 0.000 1.051 169 I CB 2.227 40.257 38.000 0.050 0.000 1.234 169 I HN 0.732 nan 8.210 nan 0.000 0.425 170 T N 2.052 116.677 114.554 0.117 0.000 2.732 170 T HA 0.349 4.698 4.350 -0.002 0.000 0.287 170 T C 1.338 176.087 174.700 0.083 0.000 0.993 170 T CA 0.015 62.166 62.100 0.084 0.000 0.966 170 T CB 1.208 70.119 68.868 0.072 0.000 1.047 170 T HN 0.637 nan 8.240 nan 0.000 0.527 171 A N 0.450 123.307 122.820 0.062 0.000 2.125 171 A HA 0.020 4.338 4.320 -0.002 0.000 0.219 171 A C 2.281 179.906 177.584 0.068 0.000 1.156 171 A CA 1.667 53.739 52.037 0.057 0.000 0.671 171 A CB -1.434 17.590 19.000 0.041 0.000 0.794 171 A HN 1.080 nan 8.150 nan 0.000 0.459 172 T N -4.894 109.705 114.554 0.075 0.000 3.122 172 T HA 0.425 4.774 4.350 -0.002 0.000 0.250 172 T C 1.263 176.031 174.700 0.113 0.000 1.067 172 T CA 0.950 63.096 62.100 0.078 0.000 0.966 172 T CB 0.066 68.969 68.868 0.059 0.000 1.002 172 T HN 1.612 nan 8.240 nan 0.000 0.542 173 G N 0.823 109.720 108.800 0.161 0.000 2.159 173 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.256 173 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.256 173 G C 0.030 175.100 174.900 0.284 0.000 0.977 173 G CA -0.075 45.197 45.100 0.287 0.000 0.652 173 G HN 0.689 nan 8.290 nan 0.000 0.531 174 V N 1.081 121.099 119.914 0.172 0.000 2.555 174 V HA 0.404 4.523 4.120 -0.002 0.000 0.286 174 V C 1.262 177.456 176.094 0.167 0.000 1.044 174 V CA -0.509 61.874 62.300 0.139 0.000 1.026 174 V CB 1.669 33.544 31.823 0.088 0.000 0.981 174 V HN 0.220 nan 8.190 nan 0.000 0.480 175 V N 6.358 126.374 119.914 0.169 0.000 2.555 175 V HA 0.253 4.372 4.120 -0.002 0.000 0.286 175 V C 0.387 176.557 176.094 0.127 0.000 1.044 175 V CA -0.244 62.148 62.300 0.154 0.000 1.026 175 V CB 1.167 33.073 31.823 0.140 0.000 0.981 175 V HN 0.741 nan 8.190 nan 0.000 0.480 176 K N 4.861 125.350 120.400 0.149 0.000 2.572 176 K HA 0.330 4.649 4.320 -0.002 0.000 0.244 176 K C -0.925 175.791 176.600 0.194 0.000 0.965 176 K CA -0.932 55.460 56.287 0.175 0.000 0.943 176 K CB 1.746 34.369 32.500 0.205 0.000 1.154 176 K HN 0.479 nan 8.250 nan 0.000 0.447 177 L N 2.956 124.250 121.223 0.119 0.000 2.597 177 L HA 0.130 4.469 4.340 -0.002 0.000 0.271 177 L C 0.660 177.650 176.870 0.200 0.000 1.157 177 L CA 0.571 55.455 54.840 0.074 0.000 0.928 177 L CB -0.037 42.038 42.059 0.028 0.000 1.216 177 L HN 0.689 nan 8.230 nan 0.000 0.481 178 G N 4.035 112.929 108.800 0.158 0.000 2.651 178 G HA2 0.139 4.098 3.960 -0.002 0.000 0.260 178 G HA3 0.139 4.098 3.960 -0.002 0.000 0.260 178 G C -0.664 174.442 174.900 0.343 0.000 1.216 178 G CA -0.541 44.774 45.100 0.359 0.000 0.913 178 G HN 0.779 nan 8.290 nan 0.000 0.535 179 D N 0.149 120.722 120.400 0.288 0.000 2.455 179 D HA 0.092 4.731 4.640 -0.002 0.000 0.241 179 D C 0.585 176.956 176.300 0.119 0.000 1.138 179 D CA -0.366 53.760 54.000 0.209 0.000 0.877 179 D CB 0.987 41.828 40.800 0.069 0.000 1.187 179 D HN -0.090 nan 8.370 nan 0.000 0.451 200 P HA 0.247 nan 4.420 nan 0.000 0.265 200 P C 0.622 177.994 177.300 0.119 0.000 1.187 200 P CA -0.379 62.780 63.100 0.100 0.000 0.766 200 P CB 0.617 32.390 31.700 0.121 0.000 0.820 201 Y N 1.386 121.673 120.300 -0.023 0.000 2.145 201 Y HA -0.131 4.418 4.550 -0.002 0.000 0.286 201 Y C 0.370 176.263 175.900 -0.011 0.000 1.145 201 Y CA 1.474 59.502 58.100 -0.120 0.000 1.148 201 Y CB 0.076 38.326 38.460 -0.349 0.000 0.981 201 Y HN 0.289 nan 8.280 nan 0.000 0.507 202 Y N 0.697 121.197 120.300 0.335 0.000 2.402 202 Y HA 0.323 4.872 4.550 -0.002 0.000 0.332 202 Y C -0.418 175.682 175.900 0.334 0.000 0.960 202 Y CA -1.708 56.596 58.100 0.339 0.000 1.228 202 Y CB 0.531 39.228 38.460 0.396 0.000 1.120 202 Y HN -0.083 nan 8.280 nan 0.000 0.491 203 M N 3.441 123.288 119.600 0.413 0.000 2.063 203 M HA 0.219 4.697 4.480 -0.002 0.000 0.348 203 M C 0.313 176.615 176.300 0.003 0.000 1.180 203 M CA -0.268 55.144 55.300 0.188 0.000 1.059 203 M CB 0.971 33.613 32.600 0.070 0.000 1.544 203 M HN 0.682 nan 8.290 nan 0.000 0.447 204 S N 4.448 119.975 115.700 -0.289 0.000 2.603 204 S HA 0.381 4.849 4.470 -0.002 0.000 0.268 204 S C -1.958 172.228 174.600 -0.689 0.000 1.317 204 S CA -0.979 56.562 58.200 -1.099 0.000 1.012 204 S CB 0.756 63.400 63.200 -0.927 0.000 0.926 204 S HN 0.418 nan 8.310 nan 0.000 0.539 205 P HA -0.168 nan 4.420 nan 0.000 0.215 205 P C 1.640 178.883 177.300 -0.095 0.000 1.153 205 P CA 1.395 64.296 63.100 -0.333 0.000 0.853 205 P CB -0.094 31.389 31.700 -0.361 0.000 0.788 206 E N -0.130 119.942 120.200 -0.213 0.000 2.110 206 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 206 E C 1.870 178.428 176.600 -0.070 0.000 0.988 206 E CA 1.118 57.447 56.400 -0.117 0.000 0.804 206 E CB -0.759 28.846 29.700 -0.157 0.000 0.745 206 E HN 0.129 nan 8.360 nan 0.000 0.458 207 R N 0.829 121.256 120.500 -0.121 0.000 2.073 207 R HA 0.134 4.473 4.340 -0.002 0.000 0.229 207 R C 2.601 178.860 176.300 -0.068 0.000 1.120 207 R CA 0.662 56.732 56.100 -0.049 0.000 0.967 207 R CB -0.769 29.533 30.300 0.003 0.000 0.862 207 R HN 0.326 nan 8.270 nan 0.000 0.436 208 I N 0.192 120.684 120.570 -0.131 0.000 2.248 208 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 208 I C 0.905 176.805 176.117 -0.361 0.000 1.107 208 I CA 1.558 62.705 61.300 -0.256 0.000 1.373 208 I CB -0.263 37.509 38.000 -0.379 0.000 1.055 208 I HN 0.235 nan 8.210 nan 0.000 0.418 209 H N 0.155 119.166 119.070 -0.098 0.000 2.505 209 H HA 0.151 4.706 4.556 -0.002 0.000 0.289 209 H C 0.196 175.484 175.328 -0.067 0.000 1.052 209 H CA -0.075 55.923 56.048 -0.084 0.000 1.156 209 H CB 0.108 29.815 29.762 -0.091 0.000 1.507 209 H HN 0.184 nan 8.280 nan 0.000 0.548 210 E N -0.626 119.578 120.200 0.007 0.000 3.496 210 E HA -0.208 4.140 4.350 -0.002 0.000 0.300 210 E C -0.374 176.230 176.600 0.008 0.000 0.877 210 E CA -0.009 56.391 56.400 0.000 0.000 1.050 210 E CB -1.110 28.585 29.700 -0.010 0.000 1.532 210 E HN 0.477 nan 8.360 nan 0.000 0.447 211 N N 0.589 119.295 118.700 0.010 0.000 2.326 211 N HA 0.191 4.929 4.740 -0.002 0.000 0.239 211 N C 0.587 176.095 175.510 -0.004 0.000 1.301 211 N CA 0.943 53.989 53.050 -0.007 0.000 0.909 211 N CB 0.343 38.813 38.487 -0.028 0.000 1.156 211 N HN 0.229 nan 8.380 nan 0.000 0.462 212 G N -0.196 108.600 108.800 -0.006 0.000 2.432 212 G HA2 0.046 4.005 3.960 -0.002 0.000 0.239 212 G HA3 0.046 4.005 3.960 -0.002 0.000 0.239 212 G C -0.514 174.398 174.900 0.021 0.000 1.291 212 G CA -0.119 44.988 45.100 0.013 0.000 0.863 212 G HN 0.496 nan 8.290 nan 0.000 0.560 213 Y N 3.237 123.498 120.300 -0.065 0.000 2.411 213 Y HA 0.298 4.846 4.550 -0.003 0.000 0.333 213 Y C 0.699 176.527 175.900 -0.119 0.000 1.186 213 Y CA 0.242 58.297 58.100 -0.074 0.000 1.381 213 Y CB 0.722 39.142 38.460 -0.067 0.000 1.273 213 Y HN 0.840 nan 8.280 nan 0.000 0.546 214 N N 2.032 120.646 118.700 -0.143 0.000 3.344 214 N HA 0.132 4.871 4.740 -0.002 0.000 0.296 214 N C -0.345 175.043 175.510 -0.203 0.000 1.571 214 N CA -0.654 52.301 53.050 -0.158 0.000 0.844 214 N CB -0.144 38.297 38.487 -0.077 0.000 1.718 214 N HN 0.424 nan 8.380 nan 0.000 0.589 215 F N 0.519 120.438 119.950 -0.051 0.000 2.171 215 F HA 0.086 4.612 4.527 -0.002 0.000 0.300 215 F C 2.083 177.903 175.800 0.034 0.000 1.090 215 F CA 1.017 58.952 58.000 -0.107 0.000 1.293 215 F CB -0.186 38.637 39.000 -0.294 0.000 1.013 215 F HN 0.282 nan 8.300 nan 0.000 0.486 216 K N 0.277 120.778 120.400 0.168 0.000 2.280 216 K HA -0.065 4.254 4.320 -0.002 0.000 0.202 216 K C 2.102 178.745 176.600 0.073 0.000 1.047 216 K CA 1.056 57.423 56.287 0.133 0.000 0.942 216 K CB -0.812 31.738 32.500 0.084 0.000 0.739 216 K HN 0.208 nan 8.250 nan 0.000 0.457 217 S N 1.574 117.195 115.700 -0.132 0.000 2.383 217 S HA -0.120 4.348 4.470 -0.002 0.000 0.227 217 S C 1.361 175.940 174.600 -0.036 0.000 1.026 217 S CA 1.195 59.190 58.200 -0.342 0.000 0.981 217 S CB -0.174 62.286 63.200 -1.234 0.000 0.818 217 S HN 0.273 nan 8.310 nan 0.000 0.472 218 D N 1.563 122.055 120.400 0.154 0.000 2.123 218 D HA -0.066 4.572 4.640 -0.002 0.000 0.196 218 D C 1.823 178.303 176.300 0.299 0.000 0.992 218 D CA 0.738 54.966 54.000 0.381 0.000 0.833 218 D CB -0.263 40.866 40.800 0.548 0.000 0.954 218 D HN 0.246 nan 8.370 nan 0.000 0.455 219 I N 0.331 121.073 120.570 0.287 0.000 2.226 219 I HA -0.221 3.947 4.170 -0.002 0.000 0.245 219 I C 2.391 178.638 176.117 0.216 0.000 1.100 219 I CA 0.710 62.153 61.300 0.238 0.000 1.374 219 I CB -1.203 36.939 38.000 0.236 0.000 1.057 219 I HN 0.317 nan 8.210 nan 0.000 0.413 220 W N 2.372 123.705 121.300 0.055 0.000 2.333 220 W HA -0.250 4.409 4.660 -0.002 0.000 0.316 220 W C 2.521 179.037 176.519 -0.005 0.000 1.215 220 W CA 2.021 59.377 57.345 0.018 0.000 1.278 220 W CB -0.503 28.954 29.460 -0.005 0.000 1.154 220 W HN 0.088 nan 8.180 nan 0.000 0.486 221 S N 1.483 117.341 115.700 0.263 0.000 2.370 221 S HA -0.247 4.221 4.470 -0.002 0.000 0.226 221 S C 1.747 176.332 174.600 -0.026 0.000 1.033 221 S CA 1.650 59.948 58.200 0.162 0.000 1.011 221 S CB -0.953 62.512 63.200 0.443 0.000 0.852 221 S HN 0.253 nan 8.310 nan 0.000 0.457 222 L N 1.898 123.168 121.223 0.077 0.000 2.042 222 L HA -0.064 4.275 4.340 -0.002 0.000 0.210 222 L C 2.277 179.185 176.870 0.064 0.000 1.076 222 L CA 2.000 56.911 54.840 0.118 0.000 0.749 222 L CB -1.261 40.889 42.059 0.152 0.000 0.893 222 L HN 0.341 nan 8.230 nan 0.000 0.432 223 G N -1.963 106.779 108.800 -0.097 0.000 2.394 223 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.215 223 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.215 223 G C 1.621 176.267 174.900 -0.423 0.000 1.165 223 G CA 0.814 45.776 45.100 -0.231 0.000 0.784 223 G HN 0.513 nan 8.290 nan 0.000 0.535 224 C N -0.001 118.901 119.300 -0.663 0.000 2.413 224 C HA 0.023 4.481 4.460 -0.002 0.000 0.277 224 C C 2.745 177.414 174.990 -0.535 0.000 1.265 224 C CA 0.775 59.290 59.018 -0.839 0.000 1.752 224 C CB -1.021 25.852 27.740 -1.445 0.000 1.998 224 C HN 0.495 nan 8.230 nan 0.000 0.489 225 L N 0.168 121.179 121.223 -0.355 0.000 2.056 225 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 225 L C 2.402 179.217 176.870 -0.093 0.000 1.078 225 L CA 1.266 56.105 54.840 -0.002 0.000 0.749 225 L CB -0.422 41.737 42.059 0.167 0.000 0.901 225 L HN 0.267 nan 8.230 nan 0.000 0.433 226 L N -0.912 120.181 121.223 -0.217 0.000 2.046 226 L HA -0.274 4.065 4.340 -0.002 0.000 0.208 226 L C 2.313 178.915 176.870 -0.446 0.000 1.077 226 L CA 2.004 56.536 54.840 -0.514 0.000 0.747 226 L CB -0.981 40.568 42.059 -0.850 0.000 0.896 226 L HN 0.389 nan 8.230 nan 0.000 0.432 227 Y N 0.374 120.392 120.300 -0.471 0.000 2.181 227 Y HA -0.295 4.253 4.550 -0.002 0.000 0.288 227 Y C 2.664 178.348 175.900 -0.359 0.000 1.146 227 Y CA 2.203 60.034 58.100 -0.449 0.000 1.164 227 Y CB -0.065 38.097 38.460 -0.496 0.000 0.982 227 Y HN 0.468 nan 8.280 nan 0.000 0.515 228 E N -0.201 119.978 120.200 -0.035 0.000 2.150 228 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 228 E C 2.105 178.608 176.600 -0.162 0.000 0.985 228 E CA 1.383 57.781 56.400 -0.003 0.000 0.814 228 E CB -0.189 29.601 29.700 0.149 0.000 0.752 228 E HN 0.556 nan 8.360 nan 0.000 0.466 229 M N -0.118 119.342 119.600 -0.233 0.000 2.159 229 M HA -0.138 4.341 4.480 -0.002 0.000 0.263 229 M C 2.267 178.318 176.300 -0.415 0.000 1.063 229 M CA 1.562 56.687 55.300 -0.291 0.000 1.110 229 M CB -0.001 32.424 32.600 -0.292 0.000 1.374 229 M HN 0.235 nan 8.290 nan 0.000 0.411 230 A N -0.649 121.808 122.820 -0.604 0.000 1.984 230 A HA 0.291 4.610 4.320 -0.002 0.000 0.214 230 A C 2.092 179.313 177.584 -0.604 0.000 1.173 230 A CA 1.226 52.725 52.037 -0.898 0.000 0.673 230 A CB -0.326 17.801 19.000 -1.456 0.000 0.830 230 A HN 0.449 nan 8.150 nan 0.000 0.453 231 A N -1.418 121.066 122.820 -0.560 0.000 2.288 231 A HA 0.532 4.851 4.320 -0.002 0.000 0.216 231 A C 0.994 178.473 177.584 -0.174 0.000 1.199 231 A CA 0.520 52.328 52.037 -0.382 0.000 0.891 231 A CB -0.289 18.357 19.000 -0.591 0.000 0.923 231 A HN 0.745 nan 8.150 nan 0.000 0.500 232 L N -1.696 119.432 121.223 -0.159 0.000 4.291 232 L HA -0.260 4.078 4.340 -0.002 0.000 0.413 232 L C -0.196 176.638 176.870 -0.059 0.000 1.162 232 L CA 0.719 55.509 54.840 -0.082 0.000 0.961 232 L CB -2.145 39.886 42.059 -0.047 0.000 2.095 232 L HN 0.623 nan 8.230 nan 0.000 0.838 233 Q N -1.122 118.662 119.800 -0.026 0.000 2.472 233 Q HA 0.460 4.799 4.340 -0.002 0.000 0.281 233 Q C -0.503 175.579 176.000 0.137 0.000 0.997 233 Q CA -0.585 55.209 55.803 -0.016 0.000 0.828 233 Q CB 2.342 31.039 28.738 -0.067 0.000 1.443 233 Q HN 0.136 nan 8.270 nan 0.000 0.390 234 S N 2.139 117.923 115.700 0.141 0.000 2.563 234 S HA 0.021 4.489 4.470 -0.002 0.000 0.284 234 S C -1.776 172.788 174.600 -0.060 0.000 1.331 234 S CA -0.728 57.562 58.200 0.151 0.000 1.047 234 S CB 0.224 63.559 63.200 0.225 0.000 0.859 234 S HN 0.456 nan 8.310 nan 0.000 0.514 235 P HA -0.036 nan 4.420 nan 0.000 0.218 235 P C 0.154 176.942 177.300 -0.852 0.000 1.148 235 P CA 1.201 63.496 63.100 -1.342 0.000 0.822 235 P CB 0.045 30.463 31.700 -2.136 0.000 0.784 236 F N -3.229 116.667 119.950 -0.089 0.000 2.923 236 F HA 0.280 4.806 4.527 -0.002 0.000 0.314 236 F C 0.952 176.800 175.800 0.079 0.000 1.196 236 F CA -1.366 56.652 58.000 0.030 0.000 1.320 236 F CB -1.038 37.996 39.000 0.056 0.000 0.953 236 F HN -0.142 nan 8.300 nan 0.000 0.505 242 N N 2.460 121.146 118.700 -0.024 0.000 2.725 242 N HA 0.674 5.413 4.740 -0.002 0.000 0.312 242 N C 0.172 175.684 175.510 0.002 0.000 1.295 242 N CA -1.060 51.986 53.050 -0.007 0.000 0.914 242 N CB 0.854 39.350 38.487 0.014 0.000 1.177 242 N HN 0.556 nan 8.380 nan 0.000 0.601 243 L N -1.691 119.534 121.223 0.004 0.000 2.240 243 L HA -0.048 4.290 4.340 -0.002 0.000 0.211 243 L C 1.746 178.644 176.870 0.047 0.000 1.106 243 L CA 0.830 55.659 54.840 -0.018 0.000 0.793 243 L CB -0.491 41.525 42.059 -0.071 0.000 0.927 243 L HN 0.583 nan 8.230 nan 0.000 0.446 244 Y N 1.471 121.725 120.300 -0.076 0.000 2.184 244 Y HA -0.214 4.334 4.550 -0.002 0.000 0.290 244 Y C 2.988 178.863 175.900 -0.042 0.000 1.129 244 Y CA 1.140 59.206 58.100 -0.056 0.000 1.144 244 Y CB -0.595 37.841 38.460 -0.039 0.000 0.995 244 Y HN 0.242 nan 8.280 nan 0.000 0.513 245 S N -0.084 115.625 115.700 0.015 0.000 2.402 245 S HA -0.167 4.301 4.470 -0.002 0.000 0.229 245 S C 2.047 176.625 174.600 -0.037 0.000 1.021 245 S CA 1.188 59.341 58.200 -0.080 0.000 0.974 245 S CB -1.058 62.103 63.200 -0.064 0.000 0.800 245 S HN 0.352 nan 8.310 nan 0.000 0.484 246 L N 1.892 123.104 121.223 -0.018 0.000 2.017 246 L HA 0.019 4.358 4.340 -0.002 0.000 0.208 246 L C 2.725 179.534 176.870 -0.102 0.000 1.073 246 L CA 1.622 56.429 54.840 -0.055 0.000 0.745 246 L CB -1.413 40.615 42.059 -0.052 0.000 0.894 246 L HN 0.613 nan 8.230 nan 0.000 0.432 247 C N 0.314 119.594 119.300 -0.032 0.000 2.413 247 C HA -0.190 4.269 4.460 -0.002 0.000 0.276 247 C C 3.030 178.026 174.990 0.010 0.000 1.236 247 C CA 2.104 61.130 59.018 0.013 0.000 1.735 247 C CB -1.310 26.516 27.740 0.143 0.000 2.031 247 C HN 0.624 nan 8.230 nan 0.000 0.474 248 K N 0.571 120.972 120.400 0.003 0.000 2.001 248 K HA -0.224 4.094 4.320 -0.002 0.000 0.214 248 K C 2.061 178.656 176.600 -0.008 0.000 1.050 248 K CA 2.129 58.399 56.287 -0.029 0.000 0.934 248 K CB -1.076 31.356 32.500 -0.113 0.000 0.718 248 K HN 0.778 nan 8.250 nan 0.000 0.443 249 K N -0.280 120.119 120.400 -0.002 0.000 2.034 249 K HA -0.109 4.210 4.320 -0.002 0.000 0.214 249 K C 2.281 178.930 176.600 0.082 0.000 1.051 249 K CA 1.919 58.257 56.287 0.084 0.000 0.931 249 K CB -0.511 32.092 32.500 0.170 0.000 0.715 249 K HN 0.443 nan 8.250 nan 0.000 0.446 250 I N 1.143 121.614 120.570 -0.166 0.000 2.226 250 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 250 I C 2.051 178.207 176.117 0.064 0.000 1.100 250 I CA 1.104 62.298 61.300 -0.177 0.000 1.374 250 I CB -0.214 37.596 38.000 -0.317 0.000 1.057 250 I HN 0.160 nan 8.210 nan 0.000 0.413 251 E N 0.499 120.715 120.200 0.027 0.000 2.338 251 E HA -0.178 4.170 4.350 -0.002 0.000 0.197 251 E C 1.434 178.073 176.600 0.065 0.000 1.007 251 E CA 0.936 57.361 56.400 0.042 0.000 0.849 251 E CB -0.076 29.636 29.700 0.019 0.000 0.774 251 E HN 0.615 nan 8.360 nan 0.000 0.506 252 Q N -1.287 118.562 119.800 0.082 0.000 2.159 252 Q HA 0.152 4.490 4.340 -0.002 0.000 0.217 252 Q C 0.043 176.097 176.000 0.089 0.000 0.818 252 Q CA -0.160 55.684 55.803 0.069 0.000 1.008 252 Q CB 0.462 29.224 28.738 0.040 0.000 1.148 252 Q HN 0.152 nan 8.270 nan 0.000 0.491 253 C N 2.043 121.460 119.300 0.194 0.000 4.185 253 C HA -0.179 4.279 4.460 -0.002 0.000 0.297 253 C C 0.453 175.432 174.990 -0.018 0.000 1.463 253 C CA 0.769 59.910 59.018 0.205 0.000 2.032 253 C CB -2.333 25.432 27.740 0.040 0.000 1.282 253 C HN 0.575 nan 8.230 nan 0.000 0.770 254 D N 0.828 121.324 120.400 0.160 0.000 2.662 254 D HA 0.321 4.959 4.640 -0.002 0.000 0.228 254 D C 0.107 176.498 176.300 0.152 0.000 1.093 254 D CA 0.275 54.329 54.000 0.090 0.000 1.075 254 D CB -0.226 40.646 40.800 0.119 0.000 1.122 254 D HN 0.744 nan 8.370 nan 0.000 0.475 255 Y N -0.674 119.605 120.300 -0.036 0.000 2.477 255 Y HA 0.720 5.269 4.550 -0.002 0.000 0.347 255 Y C -2.782 173.061 175.900 -0.095 0.000 0.981 255 Y CA -3.281 54.682 58.100 -0.228 0.000 1.033 255 Y CB 0.249 38.270 38.460 -0.733 0.000 1.245 255 Y HN -0.089 nan 8.280 nan 0.000 0.455 256 P HA 0.269 nan 4.420 nan 0.000 0.271 256 P C -2.653 174.789 177.300 0.236 0.000 1.216 256 P CA -1.010 62.167 63.100 0.129 0.000 0.771 256 P CB 0.331 32.121 31.700 0.150 0.000 0.864 257 P HA 0.145 nan 4.420 nan 0.000 0.271 257 P C -0.339 177.021 177.300 0.100 0.000 1.218 257 P CA -0.115 63.062 63.100 0.129 0.000 0.780 257 P CB 0.458 32.181 31.700 0.037 0.000 0.901 258 L N 3.780 125.038 121.223 0.060 0.000 2.417 258 L HA 0.286 4.624 4.340 -0.002 0.000 0.268 258 L C -1.856 175.042 176.870 0.045 0.000 1.158 258 L CA -1.851 52.966 54.840 -0.038 0.000 0.819 258 L CB -0.228 41.737 42.059 -0.156 0.000 1.112 258 L HN 0.255 nan 8.230 nan 0.000 0.458 259 P HA 0.069 nan 4.420 nan 0.000 0.276 259 P C 0.268 177.564 177.300 -0.008 0.000 1.243 259 P CA -0.356 62.736 63.100 -0.013 0.000 0.768 259 P CB 0.999 32.630 31.700 -0.115 0.000 0.856 260 S N 1.365 117.045 115.700 -0.032 0.000 2.481 260 S HA -0.130 4.339 4.470 -0.002 0.000 0.231 260 S C 1.143 175.711 174.600 -0.053 0.000 0.996 260 S CA 0.766 58.961 58.200 -0.009 0.000 0.942 260 S CB -0.673 62.525 63.200 -0.004 0.000 0.768 260 S HN 0.484 nan 8.310 nan 0.000 0.520 261 D N 0.598 120.910 120.400 -0.147 0.000 2.347 261 D HA -0.060 4.578 4.640 -0.002 0.000 0.213 261 D C 1.286 177.499 176.300 -0.145 0.000 0.985 261 D CA 0.871 54.770 54.000 -0.169 0.000 0.879 261 D CB -0.702 39.953 40.800 -0.243 0.000 0.919 261 D HN 0.714 nan 8.370 nan 0.000 0.526 262 H N -2.090 116.830 119.070 -0.250 0.000 2.788 262 H HA 0.187 4.741 4.556 -0.003 0.000 0.262 262 H C -0.214 174.638 175.328 -0.793 0.000 0.968 262 H CA -0.115 55.594 56.048 -0.565 0.000 1.218 262 H CB 0.611 29.897 29.762 -0.793 0.000 1.443 262 H HN -0.002 nan 8.280 nan 0.000 0.478 263 Y N 1.568 121.902 120.300 0.056 0.000 2.350 263 Y HA 0.218 4.767 4.550 -0.003 0.000 0.338 263 Y C 0.214 176.131 175.900 0.028 0.000 0.961 263 Y CA -1.533 56.570 58.100 0.006 0.000 1.100 263 Y CB 1.431 39.846 38.460 -0.075 0.000 1.179 263 Y HN 0.019 nan 8.280 nan 0.000 0.454 264 S N 0.400 116.225 115.700 0.209 0.000 2.569 264 S HA -0.024 4.444 4.470 -0.002 0.000 0.274 264 S C 1.238 175.928 174.600 0.150 0.000 1.353 264 S CA -0.207 58.091 58.200 0.163 0.000 1.023 264 S CB 1.009 64.328 63.200 0.198 0.000 0.876 264 S HN 0.820 nan 8.310 nan 0.000 0.540 265 E N 0.848 121.114 120.200 0.110 0.000 2.118 265 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 265 E C 1.834 178.506 176.600 0.121 0.000 0.992 265 E CA 1.762 58.220 56.400 0.097 0.000 0.804 265 E CB -0.178 29.565 29.700 0.071 0.000 0.741 265 E HN 0.715 nan 8.360 nan 0.000 0.458 266 E N 0.178 120.464 120.200 0.144 0.000 2.051 266 E HA -0.203 4.145 4.350 -0.002 0.000 0.192 266 E C 2.294 179.057 176.600 0.270 0.000 0.991 266 E CA 1.149 57.653 56.400 0.173 0.000 0.799 266 E CB -0.409 29.374 29.700 0.138 0.000 0.748 266 E HN 0.375 nan 8.360 nan 0.000 0.449 267 L N 0.895 122.324 121.223 0.343 0.000 2.017 267 L HA -0.183 4.155 4.340 -0.002 0.000 0.208 267 L C 2.615 179.514 176.870 0.047 0.000 1.073 267 L CA 1.351 56.331 54.840 0.234 0.000 0.745 267 L CB -0.039 42.049 42.059 0.048 0.000 0.894 267 L HN 0.002 nan 8.230 nan 0.000 0.432 268 R N -0.927 119.612 120.500 0.065 0.000 2.092 268 R HA -0.145 4.194 4.340 -0.002 0.000 0.231 268 R C 2.270 178.613 176.300 0.072 0.000 1.119 268 R CA 1.170 57.296 56.100 0.043 0.000 0.970 268 R CB -0.318 30.022 30.300 0.067 0.000 0.864 268 R HN 0.442 nan 8.270 nan 0.000 0.440 269 Q N 0.591 120.451 119.800 0.100 0.000 2.119 269 Q HA -0.104 4.235 4.340 -0.002 0.000 0.201 269 Q C 2.149 178.224 176.000 0.125 0.000 0.972 269 Q CA 0.963 56.833 55.803 0.112 0.000 0.847 269 Q CB -0.253 28.556 28.738 0.119 0.000 0.903 269 Q HN 0.207 nan 8.270 nan 0.000 0.433 270 L N 0.110 121.418 121.223 0.142 0.000 2.046 270 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 270 L C 2.204 179.116 176.870 0.069 0.000 1.077 270 L CA 1.217 56.154 54.840 0.162 0.000 0.747 270 L CB -0.625 41.569 42.059 0.225 0.000 0.896 270 L HN -0.059 nan 8.230 nan 0.000 0.432 271 V N 0.216 120.118 119.914 -0.020 0.000 2.233 271 V HA -0.342 3.777 4.120 -0.002 0.000 0.247 271 V C 2.392 178.454 176.094 -0.052 0.000 1.050 271 V CA 2.033 64.275 62.300 -0.096 0.000 1.010 271 V CB -0.904 30.849 31.823 -0.118 0.000 0.637 271 V HN 0.510 nan 8.190 nan 0.000 0.444 272 N N 0.616 119.339 118.700 0.037 0.000 2.060 272 N HA -0.241 4.498 4.740 -0.002 0.000 0.195 272 N C 1.845 177.409 175.510 0.089 0.000 1.028 272 N CA 2.465 55.575 53.050 0.100 0.000 0.861 272 N CB -0.559 38.008 38.487 0.132 0.000 1.029 272 N HN 0.739 nan 8.380 nan 0.000 0.428 273 M N -1.532 118.122 119.600 0.091 0.000 2.288 273 M HA 0.078 4.557 4.480 -0.002 0.000 0.266 273 M C 1.912 178.271 176.300 0.098 0.000 1.072 273 M CA 1.207 56.565 55.300 0.097 0.000 1.132 273 M CB -0.434 32.229 32.600 0.106 0.000 1.386 273 M HN -0.017 nan 8.290 nan 0.000 0.432 274 C N 1.901 121.246 119.300 0.075 0.000 2.450 274 C HA 0.060 4.518 4.460 -0.002 0.000 0.279 274 C C 2.386 177.393 174.990 0.028 0.000 1.335 274 C CA 0.612 59.670 59.018 0.067 0.000 1.749 274 C CB -0.962 26.802 27.740 0.041 0.000 1.963 274 C HN 0.782 nan 8.230 nan 0.000 0.501 275 I N -1.358 119.157 120.570 -0.092 0.000 3.884 275 I HA 0.235 4.403 4.170 -0.002 0.000 0.330 275 I C 0.321 176.574 176.117 0.226 0.000 1.451 275 I CA -0.136 61.024 61.300 -0.233 0.000 1.165 275 I CB -0.794 36.726 38.000 -0.799 0.000 1.097 275 I HN 0.149 nan 8.210 nan 0.000 0.404 276 N N 3.629 122.477 118.700 0.247 0.000 2.411 276 N HA 0.050 4.788 4.740 -0.002 0.000 0.261 276 N C -1.477 174.237 175.510 0.340 0.000 1.248 276 N CA -0.884 52.325 53.050 0.264 0.000 0.885 276 N CB 1.270 39.857 38.487 0.166 0.000 1.062 276 N HN 0.069 nan 8.380 nan 0.000 0.471 277 P HA -0.116 nan 4.420 nan 0.000 0.217 277 P C -0.148 177.176 177.300 0.039 0.000 1.148 277 P CA 1.222 64.404 63.100 0.136 0.000 0.828 277 P CB 0.123 31.872 31.700 0.082 0.000 0.783 278 D N -1.208 119.230 120.400 0.063 0.000 2.339 278 D HA 0.082 4.720 4.640 -0.002 0.000 0.241 278 D C -1.635 174.690 176.300 0.042 0.000 1.183 278 D CA -2.517 51.498 54.000 0.025 0.000 0.859 278 D CB 0.799 41.613 40.800 0.024 0.000 1.067 278 D HN -0.059 nan 8.370 nan 0.000 0.484 279 P HA -0.145 nan 4.420 nan 0.000 0.216 279 P C 1.059 178.383 177.300 0.041 0.000 1.153 279 P CA 0.863 63.980 63.100 0.030 0.000 0.858 279 P CB 0.289 31.983 31.700 -0.009 0.000 0.789 280 E N -0.434 119.780 120.200 0.023 0.000 2.265 280 E HA -0.138 4.211 4.350 -0.002 0.000 0.196 280 E C 1.750 178.363 176.600 0.022 0.000 0.996 280 E CA 0.914 57.326 56.400 0.020 0.000 0.832 280 E CB -0.894 28.811 29.700 0.008 0.000 0.756 280 E HN 0.522 nan 8.360 nan 0.000 0.491 281 K N -0.229 120.191 120.400 0.033 0.000 2.365 281 K HA 0.103 4.421 4.320 -0.002 0.000 0.197 281 K C 0.934 177.558 176.600 0.041 0.000 1.042 281 K CA 0.083 56.390 56.287 0.032 0.000 0.987 281 K CB 0.177 32.704 32.500 0.045 0.000 0.779 281 K HN 0.139 nan 8.250 nan 0.000 0.484 282 R N 2.061 122.602 120.500 0.068 0.000 2.539 282 R HA 0.124 4.463 4.340 -0.002 0.000 0.275 282 R C -2.327 174.011 176.300 0.063 0.000 1.077 282 R CA -1.595 54.559 56.100 0.090 0.000 1.097 282 R CB 0.078 30.461 30.300 0.139 0.000 1.018 282 R HN 0.010 nan 8.270 nan 0.000 0.483 283 P HA 0.008 nan 4.420 nan 0.000 0.276 283 P C -1.049 176.329 177.300 0.131 0.000 1.252 283 P CA -0.436 62.687 63.100 0.038 0.000 0.802 283 P CB 0.608 32.339 31.700 0.052 0.000 1.035 284 D N -0.377 120.103 120.400 0.133 0.000 2.354 284 D HA -0.039 4.599 4.640 -0.002 0.000 0.247 284 D C 1.234 177.661 176.300 0.211 0.000 1.138 284 D CA -0.647 53.451 54.000 0.165 0.000 0.958 284 D CB 0.472 41.340 40.800 0.114 0.000 1.144 284 D HN 0.066 nan 8.370 nan 0.000 0.458 285 V N 1.154 121.189 119.914 0.202 0.000 2.594 285 V HA -0.228 3.890 4.120 -0.002 0.000 0.253 285 V C 2.072 178.255 176.094 0.147 0.000 1.069 285 V CA 2.389 64.764 62.300 0.125 0.000 1.082 285 V CB -0.653 31.140 31.823 -0.051 0.000 0.680 285 V HN 0.751 nan 8.190 nan 0.000 0.469 286 T N -0.951 113.702 114.554 0.166 0.000 2.821 286 T HA -0.181 4.167 4.350 -0.002 0.000 0.267 286 T C 1.549 176.373 174.700 0.206 0.000 1.046 286 T CA 1.983 64.196 62.100 0.188 0.000 1.139 286 T CB -0.322 68.633 68.868 0.146 0.000 0.871 286 T HN 0.742 nan 8.240 nan 0.000 0.454 287 Y N 1.760 122.122 120.300 0.102 0.000 2.163 287 Y HA -0.143 4.406 4.550 -0.002 0.000 0.288 287 Y C 2.226 178.197 175.900 0.119 0.000 1.136 287 Y CA 0.858 59.012 58.100 0.090 0.000 1.147 287 Y CB -0.524 37.984 38.460 0.081 0.000 0.987 287 Y HN -0.037 nan 8.280 nan 0.000 0.509 288 V N -0.217 119.842 119.914 0.240 0.000 2.287 288 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 288 V C 2.102 178.298 176.094 0.170 0.000 1.053 288 V CA 2.260 64.687 62.300 0.211 0.000 1.027 288 V CB -1.243 30.745 31.823 0.274 0.000 0.646 288 V HN 0.540 nan 8.190 nan 0.000 0.447 289 Y N 1.603 121.900 120.300 -0.006 0.000 2.165 289 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 289 Y C 2.398 178.261 175.900 -0.062 0.000 1.155 289 Y CA 1.707 59.781 58.100 -0.044 0.000 1.164 289 Y CB -0.678 37.753 38.460 -0.048 0.000 0.978 289 Y HN 0.352 nan 8.280 nan 0.000 0.513 290 D N -0.776 119.543 120.400 -0.136 0.000 2.144 290 D HA -0.157 4.481 4.640 -0.002 0.000 0.199 290 D C 2.434 178.566 176.300 -0.281 0.000 0.984 290 D CA 1.555 55.397 54.000 -0.263 0.000 0.834 290 D CB -0.313 40.365 40.800 -0.203 0.000 0.955 290 D HN 0.302 nan 8.370 nan 0.000 0.465 291 V N 1.462 121.203 119.914 -0.289 0.000 2.307 291 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 291 V C 2.591 178.507 176.094 -0.298 0.000 1.045 291 V CA 1.685 63.812 62.300 -0.289 0.000 1.024 291 V CB -0.861 30.819 31.823 -0.238 0.000 0.651 291 V HN 0.163 nan 8.190 nan 0.000 0.449 292 A N -0.125 122.645 122.820 -0.083 0.000 1.917 292 A HA -0.284 4.034 4.320 -0.002 0.000 0.219 292 A C 2.309 179.818 177.584 -0.126 0.000 1.182 292 A CA 2.251 54.307 52.037 0.033 0.000 0.633 292 A CB -0.477 18.756 19.000 0.389 0.000 0.819 292 A HN 0.556 nan 8.150 nan 0.000 0.448 293 K N -0.999 119.287 120.400 -0.191 0.000 2.025 293 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 293 K C 2.411 178.900 176.600 -0.185 0.000 1.049 293 K CA 1.308 57.481 56.287 -0.191 0.000 0.933 293 K CB -0.195 32.101 32.500 -0.341 0.000 0.714 293 K HN 0.376 nan 8.250 nan 0.000 0.438 294 R N 0.240 120.591 120.500 -0.249 0.000 2.080 294 R HA -0.096 4.242 4.340 -0.002 0.000 0.236 294 R C 2.380 178.490 176.300 -0.315 0.000 1.137 294 R CA 1.653 57.605 56.100 -0.247 0.000 0.943 294 R CB -0.115 30.040 30.300 -0.242 0.000 0.846 294 R HN 0.145 nan 8.270 nan 0.000 0.431 295 M N -0.836 118.446 119.600 -0.530 0.000 2.159 295 M HA -0.154 4.324 4.480 -0.002 0.000 0.263 295 M C 2.123 178.090 176.300 -0.555 0.000 1.063 295 M CA 1.628 56.446 55.300 -0.803 0.000 1.110 295 M CB -1.176 30.281 32.600 -1.905 0.000 1.374 295 M HN 0.235 nan 8.290 nan 0.000 0.411 296 H N 0.783 119.602 119.070 -0.418 0.000 2.353 296 H HA -0.004 4.550 4.556 -0.002 0.000 0.300 296 H C 1.910 177.176 175.328 -0.104 0.000 1.090 296 H CA 2.374 58.352 56.048 -0.118 0.000 1.327 296 H CB -0.030 29.726 29.762 -0.010 0.000 1.383 296 H HN 0.293 nan 8.280 nan 0.000 0.508 297 A N 0.101 122.797 122.820 -0.206 0.000 1.883 297 A HA -0.199 4.119 4.320 -0.002 0.000 0.217 297 A C 2.528 179.989 177.584 -0.205 0.000 1.186 297 A CA 1.712 53.618 52.037 -0.218 0.000 0.624 297 A CB -1.320 17.596 19.000 -0.139 0.000 0.822 297 A HN 0.801 nan 8.150 nan 0.000 0.444 298 C N -1.200 117.990 119.300 -0.183 0.000 2.614 298 C HA 0.426 4.885 4.460 -0.002 0.000 0.299 298 C C 1.744 176.669 174.990 -0.109 0.000 1.293 298 C CA 0.710 59.647 59.018 -0.135 0.000 1.713 298 C CB -1.623 26.044 27.740 -0.121 0.000 1.890 298 C HN 0.630 nan 8.230 nan 0.000 0.602 299 T N -3.141 111.343 114.554 -0.117 0.000 3.004 299 T HA 0.581 4.930 4.350 -0.002 0.000 0.266 299 T C 0.536 175.202 174.700 -0.057 0.000 0.986 299 T CA 0.705 62.782 62.100 -0.038 0.000 0.902 299 T CB 0.195 69.106 68.868 0.073 0.000 1.118 299 T HN 0.742 nan 8.240 nan 0.000 0.522 300 A N 0.000 122.730 122.820 -0.150 0.000 2.254 300 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 300 A CA 0.000 51.942 52.037 -0.158 0.000 0.836 300 A CB 0.000 18.809 19.000 -0.318 0.000 0.831 300 A HN 0.000 nan 8.150 nan 0.000 0.486